(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid

C25H26N2O7S — CID 140988677

IUPAC(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(=O)C(Cc2ccccc2)[C@H](NOCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O7S/c1-33-20-12-14-21(15-13-20)35(31,32)27-24(28)22(16-18-8-4-2-5-9-18)23(25(29)30)26-34-17-19-10-6-3-7-11-19/h2-15,22-23,26H,16-17H2,1H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1
InChIKeyIGLBCOLVGMUDTE-WCSIJFPASA-N
MW498.56 g/mol
LogP2.53
Rot. Bonds12

About (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid

(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid (PubChem CID 140988677) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid
PubChem CID140988677
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Name(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid
SMILESCOc1ccc(S(=O)(=O)NC(=O)C(Cc2ccccc2)[C@H](NOCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O7S/c1-33-20-12-14-21(15-13-20)35(31,32)27-24(28)22(16-18-8-4-2-5-9-18)23(25(29)30)26-34-17-19-10-6-3-7-11-19/h2-15,22-23,26H,16-17H2,1H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1
InChIKeyIGLBCOLVGMUDTE-WCSIJFPASA-N
XLogP2.53
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid 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

2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-phenylmethoxybutanamide
CID 18164733
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
(2R)-2-methoxy-N-(4-methoxyphenyl)sulfonylbutanamide
CID 94217640
N-benzhydryl-2-[(4-methoxyphenyl)methyl]-N'-naphthalen-2-ylsulfonylpropanediamide
CID 68553893
N-benzyl-4-methoxybenzenesulfonamide
CID 741351
N-[3-(4-methoxyphenyl)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]benzenesulfonamide
CID 15453074

Frequently Asked Questions

What is the IUPAC name of (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The IUPAC name of (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid (CID 140988677) is (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid.
What is the SMILES notation for (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The canonical SMILES for (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid is COc1ccc(S(=O)(=O)NC(=O)C(Cc2ccccc2)[C@H](NOCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid?
The InChIKey is IGLBCOLVGMUDTE-WCSIJFPASA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-33-20-12-14-21(15-13-20)35(31,32)27-24(28)22(16-18-8-4-2-5-9-18)23(25(29)30)26-34-17-19-10-6-3-7-11-19/h2-15,22-23,26H,16-17H2,1H3,(H,27,28)(H,29,30)/t22?,23-/m0/s1.
What are the key properties of (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid?
(2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid has a molecular weight of 498.56 g/mol, XLogP of 2.53, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-benzyl-4-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-(phenylmethoxyamino)butanoic acid is sourced from PubChem (CID 140988677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).