4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid

C24H20ClNO6 — CID 174412836

IUPAC4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](NC(=O)c3ccc(C(=O)O)cc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H20ClNO6/c1-32-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-21(24(30)31)26-22(27)19-10-9-17(23(28)29)13-20(19)25/h2-10,12-13,21H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyTUSQSARXTAKPAY-NRFANRHFSA-N
MW453.88 g/mol
LogP4.14
Rot. Bonds8

About 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid

4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid (PubChem CID 174412836) has the molecular formula C24H20ClNO6 and a molecular weight of 453.88 g/mol. Its IUPAC name is 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
PubChem CID174412836
Molecular FormulaC24H20ClNO6
Molecular Weight453.88 g/mol
Exact Mass453.10
IUPAC Name4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
SMILESCOc1cccc(-c2ccc(C[C@H](NC(=O)c3ccc(C(=O)O)cc3Cl)C(=O)O)cc2)c1
InChIInChI=1S/C24H20ClNO6/c1-32-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-21(24(30)31)26-22(27)19-10-9-17(23(28)29)13-20(19)25/h2-10,12-13,21H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1
InChIKeyTUSQSARXTAKPAY-NRFANRHFSA-N
XLogP4.14
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-3-[4-(3-methoxyphenyl)phenyl]-2-(phosphonomethylamino)propanoic acid
CID 54102415
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[(3-methoxyphenyl)carbamoyloxy]phenyl]propanoic acid
CID 11547269
2-amino-3-[4-(3-methoxyphenyl)phenyl]propanoic acid
CID 12968475
4-[[1-carboxy-2-[4-[4-(hydroxymethyl)-2,6-dimethoxyphenyl]phenyl]ethyl]carbamoyl]-3,5-dichlorobenzoic acid
CID 142344086
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[1-[(3-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]propanoic acid
CID 68930389
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
2-[(3-methoxybenzoyl)amino]-3-[4-[3-[methyl(nonanoyl)amino]phenyl]phenyl]propanoic acid
CID 85083148
(2S)-2-[[3-(4-ethylphenyl)benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717530
3-[4-(3-methoxyphenyl)phenyl]-2-[[1-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 59902409
3-[4-[3-[[acetyl(carboxymethyl)amino]methyl]phenyl]phenyl]-2-[(2-chlorobenzoyl)amino]propanoic acid
CID 22888848

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid (CID 174412836) is 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid is COc1cccc(-c2ccc(C[C@H](NC(=O)c3ccc(C(=O)O)cc3Cl)C(=O)O)cc2)c1.
What is the InChIKey of 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid?
The InChIKey is TUSQSARXTAKPAY-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20ClNO6/c1-32-18-4-2-3-16(12-18)15-7-5-14(6-8-15)11-21(24(30)31)26-22(27)19-10-9-17(23(28)29)13-20(19)25/h2-10,12-13,21H,11H2,1H3,(H,26,27)(H,28,29)(H,30,31)/t21-/m0/s1.
What are the key properties of 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid?
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid has a molecular weight of 453.88 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid is sourced from PubChem (CID 174412836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).