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

C18H20N2O3S — CID 54125429

IUPACbenzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c21-17(19-11-14-7-3-1-4-8-14)16(13-24)20-18(22)23-12-15-9-5-2-6-10-15/h1-10,16,24H,11-13H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyNQQDCDDUVGAJJA-INIZCTEOSA-N
MW344.44 g/mol
LogP2.53
Rot. Bonds7

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

benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate (PubChem CID 54125429) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
PubChem CID54125429
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Namebenzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](CS)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C18H20N2O3S/c21-17(19-11-14-7-3-1-4-8-14)16(13-24)20-18(22)23-12-15-9-5-2-6-10-15/h1-10,16,24H,11-13H2,(H,19,21)(H,20,22)/t16-/m0/s1
InChIKeyNQQDCDDUVGAJJA-INIZCTEOSA-N
XLogP2.53
TPSA67.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.53
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-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
benzyl N-[(2R)-1-oxo-1-(2-phenylethylamino)-3-sulfanylpropan-2-yl]carbamate
CID 54181079
benzyl N-[3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 77199497
benzyl N-[(2R)-3-methoxy-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamate
CID 66870075
benzyl N-[1-(benzylamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 77420822
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
(2R)-3-(benzylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 91872599
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643
methyl (2R)-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoate
CID 175774045
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate (CID 54125429) is benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate is O=C(N[C@@H](CS)C(=O)NCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate?
The InChIKey is NQQDCDDUVGAJJA-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N2O3S/c21-17(19-11-14-7-3-1-4-8-14)16(13-24)20-18(22)23-12-15-9-5-2-6-10-15/h1-10,16,24H,11-13H2,(H,19,21)(H,20,22)/t16-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate?
benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate has a molecular weight of 344.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(benzylamino)-1-oxo-3-sulfanylpropan-2-yl]carbamate is sourced from PubChem (CID 54125429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).