(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid

C32H38N2O6S — CID 54189116

IUPAC(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C32H38N2O6S/c1-21-18-22(2)29(23(3)19-21)41(38,39)34-26-12-8-24(9-13-26)20-28(30(35)36)33-31(37)32(16-6-5-7-17-32)25-10-14-27(40-4)15-11-25/h8-15,18-19,28,34H,5-7,16-17,20H2,1-4H3,(H,33,37)(H,35,36)/t28-/m0/s1
InChIKeyPHGFQBJLBIEVFV-NDEPHWFRSA-N
MW578.73 g/mol
LogP5.44
Rot. Bonds10

About (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid

(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid (PubChem CID 54189116) has the molecular formula C32H38N2O6S and a molecular weight of 578.73 g/mol. Its IUPAC name is (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid
PubChem CID54189116
Molecular FormulaC32H38N2O6S
Molecular Weight578.73 g/mol
Exact Mass578.25
IUPAC Name(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid
SMILESCOc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3)C(=O)O)CCCCC2)cc1
InChIInChI=1S/C32H38N2O6S/c1-21-18-22(2)29(23(3)19-21)41(38,39)34-26-12-8-24(9-13-26)20-28(30(35)36)33-31(37)32(16-6-5-7-17-32)25-10-14-27(40-4)15-11-25/h8-15,18-19,28,34H,5-7,16-17,20H2,1-4H3,(H,33,37)(H,35,36)/t28-/m0/s1
InChIKeyPHGFQBJLBIEVFV-NDEPHWFRSA-N
XLogP5.44
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.73
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
N-[(2R)-butan-2-yl]-1-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92895402
methyl 3-(4-aminophenyl)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]propanoate
CID 23384194
1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
CID 20971593
(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
N-[(2S)-butan-2-yl]-1-[4-[(4-methoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92503889
N-ethyl-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 110487274
N-[(2S)-butan-2-yl]-1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92895379
N-[(2R)-butan-2-yl]-1-[4-[(2,5-dimethoxyphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 92895378
3-[[1-(4-methoxyphenyl)cyclopentanecarbonyl]amino]-2-methylpropanoic acid
CID 119237635
N-(4-methylcyclohexyl)-1-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 20971641
N-[4-(hydroxymethyl)phenyl]-2,4,6-trimethylbenzenesulfonamide
CID 64795077

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid (CID 54189116) is (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid is COc1ccc(C2(C(=O)N[C@@H](Cc3ccc(NS(=O)(=O)c4c(C)cc(C)cc4C)cc3)C(=O)O)CCCCC2)cc1.
What is the InChIKey of (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid?
The InChIKey is PHGFQBJLBIEVFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N2O6S/c1-21-18-22(2)29(23(3)19-21)41(38,39)34-26-12-8-24(9-13-26)20-28(30(35)36)33-31(37)32(16-6-5-7-17-32)25-10-14-27(40-4)15-11-25/h8-15,18-19,28,34H,5-7,16-17,20H2,1-4H3,(H,33,37)(H,35,36)/t28-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid?
(2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid has a molecular weight of 578.73 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-methoxyphenyl)cyclohexanecarbonyl]amino]-3-[4-[(2,4,6-trimethylphenyl)sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 54189116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).