(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

C30H29N3O4 — CID 11271900

IUPAC(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCC(C)C(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-19(2)27(21-8-4-3-5-9-21)29(35)33-26(30(36)37)18-20-12-14-22(15-13-20)32-28(34)24-16-17-31-25-11-7-6-10-23(24)25/h3-17,19,26-27H,18H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t26-,27?/m0/s1
InChIKeyRPBOWOMYXCORKU-QBHOUYDASA-N
MW495.58 g/mol
LogP5.04
Rot. Bonds9

About (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid

(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (PubChem CID 11271900) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
PubChem CID11271900
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Name(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid
SMILESCC(C)C(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1
InChIInChI=1S/C30H29N3O4/c1-19(2)27(21-8-4-3-5-9-21)29(35)33-26(30(36)37)18-20-12-14-22(15-13-20)32-28(34)24-16-17-31-25-11-7-6-10-23(24)25/h3-17,19,26-27H,18H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t26-,27?/m0/s1
InChIKeyRPBOWOMYXCORKU-QBHOUYDASA-N
XLogP5.04
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid (CID 11271900) is (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is CC(C)C(C(=O)N[C@@H](Cc1ccc(NC(=O)c2ccnc3ccccc23)cc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
The InChIKey is RPBOWOMYXCORKU-QBHOUYDASA-N. The full InChI is InChI=1S/C30H29N3O4/c1-19(2)27(21-8-4-3-5-9-21)29(35)33-26(30(36)37)18-20-12-14-22(15-13-20)32-28(34)24-16-17-31-25-11-7-6-10-23(24)25/h3-17,19,26-27H,18H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)/t26-,27?/m0/s1.
What are the key properties of (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid?
(2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid has a molecular weight of 495.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methyl-2-phenylbutanoyl)amino]-3-[4-(quinoline-4-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 11271900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).