4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid

C21H24N2O4 — CID 119173149

IUPAC4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-23(14-8-13-20(25)26)19(24)15-18(16-9-4-2-5-10-16)22-21(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyRHIUAYTZPWCKIJ-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.87
Rot. Bonds9

About 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid

4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid (PubChem CID 119173149) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
PubChem CID119173149
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-23(14-8-13-20(25)26)19(24)15-18(16-9-4-2-5-10-16)22-21(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,22,27)(H,25,26)
InChIKeyRHIUAYTZPWCKIJ-UHFFFAOYSA-N
XLogP2.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[butyl(methyl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 78796197
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 40591318
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-[3-[(3-chlorophenyl)methyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46612416
N-[3-[1-(4-fluorophenyl)ethyl-methylamino]-3-oxo-1-phenylpropyl]benzamide
CID 46647738
N-[(1R)-3-[[2-(dimethylamino)-2-oxoethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 9480729
2-methyl-3-[methyl-[3-[(4-methylbenzoyl)amino]-3-phenylpropanoyl]amino]propanoic acid
CID 122111764
N-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 51266478
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
N-[(1S)-3-(ethylamino)-3-oxo-1-phenylpropyl]benzamide
CID 94041793
N-[7-(dimethylamino)-1-phenylheptyl]benzamide
CID 3027100

Frequently Asked Questions

What is the IUPAC name of 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid?
The IUPAC name of 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid (CID 119173149) is 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid?
The canonical SMILES for 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid?
The InChIKey is RHIUAYTZPWCKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-23(14-8-13-20(25)26)19(24)15-18(16-9-4-2-5-10-16)22-21(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,22,27)(H,25,26).
What are the key properties of 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid?
4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-benzamido-3-phenylpropanoyl)-methylamino]butanoic acid is sourced from PubChem (CID 119173149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).