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

C27H28N2O4 — CID 10003581

IUPAC(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O4/c1-33-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)29-26(32)27(14-4-5-15-27)21-7-6-16-28-18-21/h2-3,6-13,16,18,23H,4-5,14-15,17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyUYBXVMRNGPTDTI-QHCPKHFHSA-N
MW444.53 g/mol
LogP4.38
Rot. Bonds8

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

(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid (PubChem CID 10003581) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid
PubChem CID10003581
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCC2)C(=O)O)cc1
InChIInChI=1S/C27H28N2O4/c1-33-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)29-26(32)27(14-4-5-15-27)21-7-6-16-28-18-21/h2-3,6-13,16,18,23H,4-5,14-15,17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
InChIKeyUYBXVMRNGPTDTI-QHCPKHFHSA-N
XLogP4.38
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid (CID 10003581) is (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid is COc1ccccc1-c1ccc(C[C@H](NC(=O)C2(c3cccnc3)CCCC2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid?
The InChIKey is UYBXVMRNGPTDTI-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-33-24-9-3-2-8-22(24)20-12-10-19(11-13-20)17-23(25(30)31)29-26(32)27(14-4-5-15-27)21-7-6-16-28-18-21/h2-3,6-13,16,18,23H,4-5,14-15,17H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid?
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid has a molecular weight of 444.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-pyridin-3-ylcyclopentanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 10003581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).