(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid

C26H26N2O6S — CID 54148850

IUPAC(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H26N2O6S/c1-2-19-13-9-10-16-21(19)24(29)27-25(30)23(28-35(33,34)20-14-7-4-8-15-20)22(26(31)32)17-18-11-5-3-6-12-18/h3-16,22-23,28H,2,17H2,1H3,(H,31,32)(H,27,29,30)/t22?,23-/m0/s1
InChIKeyPKOMZCPPVSTBKV-WCSIJFPASA-N
MW494.57 g/mol
LogP2.80
Rot. Bonds10

About (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid

(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid (PubChem CID 54148850) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
PubChem CID54148850
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Name(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
SMILESCCc1ccccc1C(=O)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C26H26N2O6S/c1-2-19-13-9-10-16-21(19)24(29)27-25(30)23(28-35(33,34)20-14-7-4-8-15-20)22(26(31)32)17-18-11-5-3-6-12-18/h3-16,22-23,28H,2,17H2,1H3,(H,31,32)(H,27,29,30)/t22?,23-/m0/s1
InChIKeyPKOMZCPPVSTBKV-WCSIJFPASA-N
XLogP2.80
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(3S)-2-benzyl-3-(methylamino)butanedioic acid
CID 54550537
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
3-methyl-2-[[4-(2-methylpropyl)phenyl]sulfonylamino]butanoic acid
CID 43169463
(2R)-4-amino-2-(benzenesulfonamido)-3-methylbutanoic acid;hydrochloride
CID 141092431
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229
(2S)-2-(benzenesulfonamido)-N-(2-phenylethyl)propanamide
CID 41330945
(3S)-3-[(5-chloro-6,7-dimethoxynaphthalen-2-yl)sulfonylamino]-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid
CID 54474382
2-benzyl-3-[(4-methylphenyl)sulfonylamino]-4-phenylsulfanylbutanoic acid
CID 23446079
methyl (2S)-3,3-diamino-2-(benzenesulfonamido)propanoate
CID 70080026
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
(2S)-2-(benzenesulfonamido)-N-[(2R)-butan-2-yl]propanamide
CID 41330742
2-(benzenesulfonamido)-N-(2-benzylphenyl)-3-phenylpropanamide
CID 42702728

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid (CID 54148850) is (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid is CCc1ccccc1C(=O)NC(=O)[C@@H](NS(=O)(=O)c1ccccc1)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
The InChIKey is PKOMZCPPVSTBKV-WCSIJFPASA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-2-19-13-9-10-16-21(19)24(29)27-25(30)23(28-35(33,34)20-14-7-4-8-15-20)22(26(31)32)17-18-11-5-3-6-12-18/h3-16,22-23,28H,2,17H2,1H3,(H,31,32)(H,27,29,30)/t22?,23-/m0/s1.
What are the key properties of (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid?
(3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid has a molecular weight of 494.57 g/mol, XLogP of 2.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(benzenesulfonamido)-2-benzyl-4-[(2-ethylbenzoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 54148850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).