Chemical : (2S)-2-[(tert-butoxycarbonyl)amino]propionyl chloride
Casrn : 631914-55-1 |
MolName : (2S)-2-[(tert-butoxycarbonyl)amino]propionyl chloride |
MolecularFormula : C8H14NO3Cl |
Smiles : C[C@@H](C(Cl)=O)NC(OC(C)(C)C)=O |
InChI : InChI=1S/C8H14ClNO3/c1-5(6(9)11)10-7(12)13-8(2,3)4/h5H,1-4H3,(H,10,12)/t5-/m0/s1 |
InChIK : SDBQPOCLUYDXKE-YFKPBYRVSA-N |
CanonicalSyTyLFy : 9bad6eb5937c80bb |
TotalMolweight : 207.656 |
Molweight : 207.656 |
MonoisotopicMass : 207.066221 |
CLogP : 0.8752 |
CLogS : -1.782 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 157.83 |
Relative PSA : 0.30121 |
PolarSurfaceArea : 55.4 |
Druglikeness : -69.52 |
Mutagenic : high |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : acyl-halogenide type |
Shape Index : 0.61538 |
Molecula Flexibility : 0.56344 |
Molecular Complexity : 0.51517 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amides : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |