benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate

C22H19ClN2O3 — CID 102450807

IUPACbenzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate
SMILESO=C(NC(NC(=O)c1ccc(Cl)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19ClN2O3/c23-19-13-11-18(12-14-19)21(26)24-20(17-9-5-2-6-10-17)25-22(27)28-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,26)(H,25,27)
InChIKeyUMFZYUWNMZSEBU-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.70
Rot. Bonds6

About benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate

benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate (PubChem CID 102450807) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate
PubChem CID102450807
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC Namebenzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate
SMILESO=C(NC(NC(=O)c1ccc(Cl)cc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H19ClN2O3/c23-19-13-11-18(12-14-19)21(26)24-20(17-9-5-2-6-10-17)25-22(27)28-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,26)(H,25,27)
InChIKeyUMFZYUWNMZSEBU-UHFFFAOYSA-N
XLogP4.70
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(S)-(hydrazinecarbonylamino)-phenylmethyl]carbamate
CID 56599637
(4-chlorophenyl)methyl 3-benzamido-3-phenylpropanoate
CID 18277631
benzyl (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 7351613
benzyl N-[1-(4-chlorophenyl)-1-hydroxypropan-2-yl]carbamate
CID 67105648
(4-chlorophenyl)methyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 3916130
benzyl (2R)-2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 7906609
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(2S)-1-[1-(4-chlorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55929771
[(4-chlorophenyl)-(phenylmethoxycarbonylamino)methyl]-ethoxyphosphinic acid
CID 14959162
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate?
The IUPAC name of benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate (CID 102450807) is benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate is O=C(NC(NC(=O)c1ccc(Cl)cc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate?
The InChIKey is UMFZYUWNMZSEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c23-19-13-11-18(12-14-19)21(26)24-20(17-9-5-2-6-10-17)25-22(27)28-15-16-7-3-1-4-8-16/h1-14,20H,15H2,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate?
benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate has a molecular weight of 394.86 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-[(4-chlorobenzoyl)amino]-phenylmethyl]carbamate is sourced from PubChem (CID 102450807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).