(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid

C24H34ClNO6 — CID 135746095

IUPAC(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
SMILESCOCC[C@@H](CC1(C(=O)N[C@@H](CCCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C24H34ClNO6/c1-32-14-11-18(22(29)30)16-24(12-2-3-13-24)23(31)26-20(15-21(27)28)6-4-5-17-7-9-19(25)10-8-17/h7-10,18,20H,2-6,11-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t18-,20-/m0/s1
InChIKeyHTZXURDMBGISPR-ICSRJNTNSA-N
MW467.99 g/mol
LogP4.31
Rot. Bonds14

About (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid

(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid (PubChem CID 135746095) has the molecular formula C24H34ClNO6 and a molecular weight of 467.99 g/mol. Its IUPAC name is (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
PubChem CID135746095
Molecular FormulaC24H34ClNO6
Molecular Weight467.99 g/mol
Exact Mass467.21
IUPAC Name(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
SMILESCOCC[C@@H](CC1(C(=O)N[C@@H](CCCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C24H34ClNO6/c1-32-14-11-18(22(29)30)16-24(12-2-3-13-24)23(31)26-20(15-21(27)28)6-4-5-17-7-9-19(25)10-8-17/h7-10,18,20H,2-6,11-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t18-,20-/m0/s1
InChIKeyHTZXURDMBGISPR-ICSRJNTNSA-N
XLogP4.31
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic 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

(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
CID 135746096
4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
(2R)-2-[[1-[[(2R)-1-[(4-chlorophenyl)methoxy]-4-ethoxy-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633527
ethyl 2-[[1-[[1-[(4-chlorophenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoate
CID 23573848
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-fluorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633481
2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11682031
(3R)-6-(4-chlorophenyl)-3-(1,3-diacetyloxypropan-2-ylcarbamoyl)hexanoic acid
CID 139749807
1-[(4-chlorophenyl)methyl]-N-(1,3-dihydroxypropan-2-yl)cyclopentane-1-carboxamide
CID 86789978
2-[3-(4-methoxyphenyl)propyl]butanedioic acid
CID 54505508
(2S)-2-[2-[1-[3-(4-chlorophenyl)propylcarbamoyl]cyclopentyl]ethoxy]butanoic acid
CID 70002458
1-(aminomethyl)-N-[1-(4-chlorophenyl)propan-2-yl]cyclopentane-1-carboxamide
CID 81490077

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid?
The IUPAC name of (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid (CID 135746095) is (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid is COCC[C@@H](CC1(C(=O)N[C@@H](CCCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid?
The InChIKey is HTZXURDMBGISPR-ICSRJNTNSA-N. The full InChI is InChI=1S/C24H34ClNO6/c1-32-14-11-18(22(29)30)16-24(12-2-3-13-24)23(31)26-20(15-21(27)28)6-4-5-17-7-9-19(25)10-8-17/h7-10,18,20H,2-6,11-16H2,1H3,(H,26,31)(H,27,28)(H,29,30)/t18-,20-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid?
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid has a molecular weight of 467.99 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid is sourced from PubChem (CID 135746095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).