(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

C23H32ClNO7 — CID 135746096

IUPAC(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H32ClNO7/c1-31-11-8-17(21(28)29)13-23(9-2-3-10-23)22(30)25-19(12-20(26)27)15-32-14-16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t17-,19+/m0/s1
InChIKeyMJRJWKZSDOQTHA-PKOBYXMFSA-N
MW469.96 g/mol
LogP3.50
Rot. Bonds14

About (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid

(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (PubChem CID 135746096) has the molecular formula C23H32ClNO7 and a molecular weight of 469.96 g/mol. Its IUPAC name is (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
PubChem CID135746096
Molecular FormulaC23H32ClNO7
Molecular Weight469.96 g/mol
Exact Mass469.19
IUPAC Name(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid
SMILESCOCC[C@@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O
InChIInChI=1S/C23H32ClNO7/c1-31-11-8-17(21(28)29)13-23(9-2-3-10-23)22(30)25-19(12-20(26)27)15-32-14-16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t17-,19+/m0/s1
InChIKeyMJRJWKZSDOQTHA-PKOBYXMFSA-N
XLogP3.50
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.96
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methoxy]-3-[[1-[4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]butanoic acid
CID 22145562
(3S)-3-[[1-[(2R)-2-carboxy-4-methoxybutyl]cyclopentanecarbonyl]amino]-6-(4-chlorophenyl)hexanoic acid
CID 135746095
(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-[[4-ethoxy-1-[(6-methyl-3-pyridinyl)methoxy]-4-oxobutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 22145588
(2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 58633539
ethyl (3S)-5-(4-chlorophenoxy)-3-[[1-[(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butyl]cyclopentanecarbonyl]amino]pentanoate
CID 58633501
2-[[1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoic acid
CID 11682031
(2R)-2-[[1-[[(2S)-3-ethoxy-3-oxo-2-phenylmethoxypropyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 18659104
ethyl (2R)-2-[[1-[[(2S)-1-[(3-methoxyphenyl)methoxy]-4-oxo-4-prop-2-enoxybutan-2-yl]carbamoyl]cyclopentyl]methyl]pentanoate
CID 58633529
(2S)-2-[[1-[2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 54562906

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The IUPAC name of (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid (CID 135746096) is (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid.
What is the SMILES notation for (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The canonical SMILES for (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is COCC[C@@H](CC1(C(=O)N[C@@H](COCc2ccc(Cl)cc2)CC(=O)O)CCCC1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
The InChIKey is MJRJWKZSDOQTHA-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H32ClNO7/c1-31-11-8-17(21(28)29)13-23(9-2-3-10-23)22(30)25-19(12-20(26)27)15-32-14-16-4-6-18(24)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t17-,19+/m0/s1.
What are the key properties of (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid?
(2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid has a molecular weight of 469.96 g/mol, XLogP of 3.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[[(2R)-1-carboxy-3-[(4-chlorophenyl)methoxy]propan-2-yl]carbamoyl]cyclopentyl]methyl]-4-methoxybutanoic acid is sourced from PubChem (CID 135746096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).