Chemical : (2S)-2-Amino-2-methylpent-4-ynoic acid
Casrn : 1231709-27-5 |
MolName : (2S)-2-Amino-2-methylpent-4-ynoic acid |
MolecularFormula : C6H9NO2 |
Smiles : C[C@](CC#C)(C(O)=O)N |
InChI : InChI=1S/C6H9NO2/c1-3-4-6(2,7)5(8)9/h1H,4,7H2,2H3,(H,8,9)/t6-/m0/s1 |
InChIK : FSBNDYYRTZBHAN-LURJTMIESA-N |
CanonicalSyTyLFy : adfe55b6d50e3df1 |
TotalMolweight : 127.142 |
Molweight : 127.142 |
MonoisotopicMass : 127.063329 |
CLogP : -2.5352 |
CLogS : -1.109 |
H Acceptors : 3 |
H Donors : 2 |
TotalSurfaceArea : 106.36 |
Relative PSA : 0.38934 |
PolarSurfaceArea : 63.32 |
Druglikeness : -5.0607 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.75008 |
Molecular Complexity : 0.7083 |
Fragments : 1 |
Non HAtoms : 9 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Sp3Atoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |