benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate

C19H22N2O3S — CID 54181079

IUPACbenzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-18(20-12-11-15-7-3-1-4-8-15)17(14-25)21-19(23)24-13-16-9-5-2-6-10-16/h1-10,17,25H,11-14H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyPBVJCMZRFOSTBJ-KRWDZBQOSA-N
MW358.46 g/mol
LogP2.57
Rot. Bonds8

About benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate

benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate (PubChem CID 54181079) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
PubChem CID54181079
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Namebenzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)NCCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C19H22N2O3S/c22-18(20-12-11-15-7-3-1-4-8-15)17(14-25)21-19(23)24-13-16-9-5-2-6-10-16/h1-10,17,25H,11-14H2,(H,20,22)(H,21,23)/t17-/m0/s1
InChIKeyPBVJCMZRFOSTBJ-KRWDZBQOSA-N
XLogP2.57
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
CID 54125429
(4S)-5-oxo-5-(2-phenylethylamino)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 53360807
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
benzyl [4-[(2S)-3-oxo-3-(2-phenylethylamino)-2-(phenylmethoxycarbonylamino)propyl]phenyl] carbonate
CID 126343835
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl N-[1-[2-(3-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 46539126
(3S)-4-[2-(3,4-dihydroxyphenyl)ethylamino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54470992
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
benzyl N-[4-methyl-1-oxo-1-(propylamino)pentan-2-yl]carbamate
CID 175450734
benzyl N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[12-[[(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]dodecylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
CID 10843729

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate (CID 54181079) is benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate is O=C(N[C@@H](CS)C(=O)NCCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is PBVJCMZRFOSTBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O3S/c22-18(20-12-11-15-7-3-1-4-8-15)17(14-25)21-19(23)24-13-16-9-5-2-6-10-16/h1-10,17,25H,11-14H2,(H,20,22)(H,21,23)/t17-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 358.46 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 54181079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).