Chemical : (2S)-2-[Amino(thiophen-3-yl)methyl]-3-tert-butoxy-3-oxopropanoic acid
Casrn : 500770-67-2 |
MolName : (2S)-2-[Amino(thiophen-3-yl)methyl]-3-tert-butoxy-3-oxopropanoic acid |
MolecularFormula : C12H17NO4S |
Smiles : CC(C)(C)OC([C@@H](C(c1cscc1)N)C(O)=O)=O |
InChI : InChI=1S/C12H17NO4S/c1-12(2,3)17-11(16)8(10(14)15)9(13)7-4-5-18-6-7/h4-6,8-9H,13H2,1-3H3,(H,14,15)/t8-,9?/m0/s1 |
InChIK : YYXHOWKRLSOFJG-IENPIDJESA-N |
CanonicalSyTyLFy : b0ceba07c9dfa1a7 |
TotalMolweight : 271.336 |
Molweight : 271.336 |
MonoisotopicMass : 271.087829 |
CLogP : -1.297 |
CLogS : -1.842 |
H Acceptors : 5 |
H Donors : 2 |
TotalSurfaceArea : 201.76 |
Relative PSA : 0.42035 |
PolarSurfaceArea : 117.86 |
Druglikeness : -26.94 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.70041 |
Molecular Complexity : 0.69862 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
2 Click to Load Molecule - (2S)-2-[Amino(thiophen-3-yl)methyl]-3-tert-butoxy-3-oxopropanoic acid
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