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

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

Related Compounds

3-[[4-[3-methyl-1-(quinolin-3-ylamino)butyl]benzoyl]amino]propanoic acid
CID 71243807
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[6-[[3-methyl-1-(4-pyridin-3-ylphenyl)butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389522
3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 59529586
N-(3-methyl-1-phenylbutyl)benzamide
CID 46770250
3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
CID 68513749
3-[[4-[[(1S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylpropyl]amino]benzoyl]amino]propanoic acid
CID 146236732
3-[[6-[[3-methyl-1-[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 67980736
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
3-[2-methylpropyl-[3-(naphthalene-2-carbonylamino)propanoyl]amino]propanoic acid
CID 119189971
3-[[4-(3-amino-2-methyl-3-oxopropyl)benzoyl]amino]propanoic acid
CID 20742369
3,4-dimethyl-N-(3-methyl-1-phenylbutyl)benzamide
CID 133160183

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).