3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid

C25H29N3O3 — CID 71496439

IUPAC3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
SMILESCc1nc2ccccc2cc1N[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C25H29N3O3/c1-16(2)14-23(28-22-15-20-6-4-5-7-21(20)27-17(22)3)18-8-10-19(11-9-18)25(31)26-13-12-24(29)30/h4-11,15-16,23,28H,12-14H2,1-3H3,(H,26,31)(H,29,30)/t23-/m0/s1
InChIKeySWTCLLOSAQBFPT-QHCPKHFHSA-N
MW419.53 g/mol
LogP4.95
Rot. Bonds9

About 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid (PubChem CID 71496439) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
PubChem CID71496439
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
SMILESCc1nc2ccccc2cc1N[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C25H29N3O3/c1-16(2)14-23(28-22-15-20-6-4-5-7-21(20)27-17(22)3)18-8-10-19(11-9-18)25(31)26-13-12-24(29)30/h4-11,15-16,23,28H,12-14H2,1-3H3,(H,26,31)(H,29,30)/t23-/m0/s1
InChIKeySWTCLLOSAQBFPT-QHCPKHFHSA-N
XLogP4.95
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid (CID 71496439) is 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid is Cc1nc2ccccc2cc1N[C@@H](CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid?
The InChIKey is SWTCLLOSAQBFPT-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)14-23(28-22-15-20-6-4-5-7-21(20)27-17(22)3)18-8-10-19(11-9-18)25(31)26-13-12-24(29)30/h4-11,15-16,23,28H,12-14H2,1-3H3,(H,26,31)(H,29,30)/t23-/m0/s1.
What are the key properties of 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid?
3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid has a molecular weight of 419.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 71496439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).