benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

C27H28N2O7S — CID 10506252

IUPACbenzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1ccc(S(=O)(=O)NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O7S/c1-20-12-14-23(15-13-20)37(33,34)29-25(30)17-16-24(26(31)35-18-21-8-4-2-5-9-21)28-27(32)36-19-22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,28,32)(H,29,30)/t24-/m0/s1
InChIKeyZYMUSRIVNKWPFV-DEOSSOPVSA-N
MW524.60 g/mol
LogP3.62
Rot. Bonds11

About benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate

benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 10506252) has the molecular formula C27H28N2O7S and a molecular weight of 524.60 g/mol. Its IUPAC name is benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namebenzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID10506252
Molecular FormulaC27H28N2O7S
Molecular Weight524.60 g/mol
Exact Mass524.16
IUPAC Namebenzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCc1ccc(S(=O)(=O)NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C27H28N2O7S/c1-20-12-14-23(15-13-20)37(33,34)29-25(30)17-16-24(26(31)35-18-21-8-4-2-5-9-21)28-27(32)36-19-22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,28,32)(H,29,30)/t24-/m0/s1
InChIKeyZYMUSRIVNKWPFV-DEOSSOPVSA-N
XLogP3.62
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate;4-methylbenzenesulfonic acid
CID 57357610
5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 2802357
benzyl (2S)-5-[[(2S)-3-hydroxy-1-oxo-1-phenylmethoxypropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 11071675
benzyl N-[(1S)-1-(4-methylphenyl)sulfonylethyl]carbamate
CID 1472747
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
benzyl (2S)-5-(2,2-diphenylhydrazinyl)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 126007491
benzyl (2S)-5-(cyclopropylamino)-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 155726369
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096
benzyl N-[(3S)-6-[[(3S)-2,6-dioxoheptan-3-yl]amino]-2,6-dioxohexan-3-yl]carbamate
CID 130398412
5-[[5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 3774067

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate (CID 10506252) is benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is Cc1ccc(S(=O)(=O)NC(=O)CC[C@H](NC(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ZYMUSRIVNKWPFV-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O7S/c1-20-12-14-23(15-13-20)37(33,34)29-25(30)17-16-24(26(31)35-18-21-8-4-2-5-9-21)28-27(32)36-19-22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,28,32)(H,29,30)/t24-/m0/s1.
What are the key properties of benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate?
benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 524.60 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-5-[(4-methylphenyl)sulfonylamino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 10506252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).