(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

C28H32N2O4 — CID 146189646

IUPAC(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(C)c2=O)c1
InChIInChI=1S/C28H32N2O4/c1-18(2)15-25(30-14-8-10-20(4)28(30)34)27(33)29-24(17-26(31)32)22-12-7-11-21(16-22)23-13-6-5-9-19(23)3/h5-14,16,18,24-25H,15,17H2,1-4H3,(H,29,33)(H,31,32)/t24-,25-/m0/s1
InChIKeyUCGXJXQBEKNGPC-DQEYMECFSA-N
MW460.57 g/mol
LogP5.05
Rot. Bonds9

About (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid

(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (PubChem CID 146189646) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
PubChem CID146189646
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(C)c2=O)c1
InChIInChI=1S/C28H32N2O4/c1-18(2)15-25(30-14-8-10-20(4)28(30)34)27(33)29-24(17-26(31)32)22-12-7-11-21(16-22)23-13-6-5-9-19(23)3/h5-14,16,18,24-25H,15,17H2,1-4H3,(H,29,33)(H,31,32)/t24-,25-/m0/s1
InChIKeyUCGXJXQBEKNGPC-DQEYMECFSA-N
XLogP5.05
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid (CID 146189646) is (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cccc(C)c2=O)c1.
What is the InChIKey of (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
The InChIKey is UCGXJXQBEKNGPC-DQEYMECFSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-18(2)15-25(30-14-8-10-20(4)28(30)34)27(33)29-24(17-26(31)32)22-12-7-11-21(16-22)23-13-6-5-9-19(23)3/h5-14,16,18,24-25H,15,17H2,1-4H3,(H,29,33)(H,31,32)/t24-,25-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid?
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 146189646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).