(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid

C28H30N2O5 — CID 142344091

IUPAC(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(c3ccccn3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C28H30N2O5/c1-34-22-8-7-9-23(35-2)25(22)20-13-11-19(12-14-20)18-21(26(31)32)30-27(33)28(15-4-5-16-28)24-10-3-6-17-29-24/h3,6-14,17,21H,4-5,15-16,18H2,1-2H3,(H,30,33)(H,31,32)/t21-/m0/s1
InChIKeyCHURGGRHBRBOIQ-NRFANRHFSA-N
MW474.56 g/mol
LogP4.39
Rot. Bonds9

About (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid

(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid (PubChem CID 142344091) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
PubChem CID142344091
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(c3ccccn3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C28H30N2O5/c1-34-22-8-7-9-23(35-2)25(22)20-13-11-19(12-14-20)18-21(26(31)32)30-27(33)28(15-4-5-16-28)24-10-3-6-17-29-24/h3,6-14,17,21H,4-5,15-16,18H2,1-2H3,(H,30,33)(H,31,32)/t21-/m0/s1
InChIKeyCHURGGRHBRBOIQ-NRFANRHFSA-N
XLogP4.39
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
3-[4-(2,6-dimethoxyphenyl)phenyl]-2-(2,3,4,5-tetrahydropyridin-6-ylamino)propanoic acid
CID 22898628
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[[(2R)-2-methyloxolane-2-carbonyl]amino]propanoic acid
CID 22093352
(2S)-3-[4-[2-(cyclobutylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70074021
(2S)-3-[4-[2-(cyclohexylmethoxy)-6-methoxyphenyl]phenyl]-2-[(2-methyloxolane-2-carbonyl)amino]propanoic acid
CID 70073296
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(2-methyl-4-pyrrolidin-1-yloxolane-2-carbonyl)amino]propanoic acid
CID 22093331
(2S)-2-[[2,6-dichloro-4-(1,3-thiazol-2-yl)benzoyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 54208245
(2S)-2-[[1-[3-[(3,5-dichlorophenyl)sulfonylamino]propyl]cyclopropanecarbonyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 146233514
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[[(2R)-1-pyridin-3-ylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 102246435
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(2-ethyl-6-methoxyphenyl)phenyl]propanoic acid
CID 141011493
(2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
CID 69375454
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2-methoxyphenyl)quinolin-6-yl]propanoic acid
CID 68593766

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid (CID 142344091) is (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)C2(c3ccccn3)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid?
The InChIKey is CHURGGRHBRBOIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-34-22-8-7-9-23(35-2)25(22)20-13-11-19(12-14-20)18-21(26(31)32)30-27(33)28(15-4-5-16-28)24-10-3-6-17-29-24/h3,6-14,17,21H,4-5,15-16,18H2,1-2H3,(H,30,33)(H,31,32)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid?
(2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2,6-dimethoxyphenyl)phenyl]-2-[(1-pyridin-2-ylcyclopentanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 142344091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).