(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C30H28N2O7S — CID 69375454

IUPAC(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H28N2O7S/c1-38-25-12-8-13-26(39-2)28(25)21-17-15-20(16-18-21)19-24(29(33)34)32-30(35)31-23-11-6-7-14-27(23)40(36,37)22-9-4-3-5-10-22/h3-18,24H,19H2,1-2H3,(H,33,34)(H2,31,32,35)/t24-/m0/s1
InChIKeyZYWGUAVSWBKOCQ-DEOSSOPVSA-N
MW560.63 g/mol
LogP5.02
Rot. Bonds10

About (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 69375454) has the molecular formula C30H28N2O7S and a molecular weight of 560.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID69375454
Molecular FormulaC30H28N2O7S
Molecular Weight560.63 g/mol
Exact Mass560.16
IUPAC Name(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H28N2O7S/c1-38-25-12-8-13-26(39-2)28(25)21-17-15-20(16-18-21)19-24(29(33)34)32-30(35)31-23-11-6-7-14-27(23)40(36,37)22-9-4-3-5-10-22/h3-18,24H,19H2,1-2H3,(H,33,34)(H2,31,32,35)/t24-/m0/s1
InChIKeyZYWGUAVSWBKOCQ-DEOSSOPVSA-N
XLogP5.02
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.63
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(2-methoxyphenyl)phenyl]-2-[(2-piperidin-1-ylsulfonylphenyl)carbamoylamino]propanoic acid
CID 69425524
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 69377021
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(3,5-dibromopyridine-4-carbonyl)amino]phenyl]propanoic acid
CID 69376207
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 87801998
2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-[(2,6-dichloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 87801999
(2S)-3-[4-(4-acetamido-2,6-dimethoxyphenyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 54276035
2-[(2-methoxyphenyl)carbamoylamino]butanoic acid
CID 43469980
2-[[5-chloro-2-(4-chlorophenyl)sulfonylphenyl]carbamoylamino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
CID 69376512
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
CID 142344091
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 20726167
(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 146233514

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 69375454) is (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)Nc2ccccc2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is ZYWGUAVSWBKOCQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H28N2O7S/c1-38-25-12-8-13-26(39-2)28(25)21-17-15-20(16-18-21)19-24(29(33)34)32-30(35)31-23-11-6-7-14-27(23)40(36,37)22-9-4-3-5-10-22/h3-18,24H,19H2,1-2H3,(H,33,34)(H2,31,32,35)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 560.63 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 69375454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).