3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid

C21H24N2O4 — CID 119249422

IUPAC3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-22-19(25)17(13-15-9-5-3-6-10-15)23-18(24)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyBKFRUUPOQWEJJM-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.25
Rot. Bonds8

About 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid

3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 119249422) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID119249422
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-22-19(25)17(13-15-9-5-3-6-10-15)23-18(24)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyBKFRUUPOQWEJJM-UHFFFAOYSA-N
XLogP2.25
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
N-[1-[3-[(2-benzamido-3-phenylpropanoyl)amino]butylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 123444182
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide;dihydrochloride
CID 119626077
N-[(2R)-1-oxo-1-(pentan-3-ylamino)-3-phenylpropan-2-yl]benzamide
CID 9120177
N-[1-oxo-1-(2-phenoxyethylamino)-3-phenylpropan-2-yl]benzamide
CID 3880826
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478806
N-[1-[2-(4-chlorophenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17459300
3-[(2-benzamido-3-phenylpropanoyl)amino]butanoic acid
CID 119220838
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
N-[1-[(2-amino-2-methylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 119629009

Frequently Asked Questions

What is the IUPAC name of 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid (CID 119249422) is 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is BKFRUUPOQWEJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-21(2,20(26)27)14-22-19(25)17(13-15-9-5-3-6-10-15)23-18(24)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid?
3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 368.43 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-benzamido-3-phenylpropanoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119249422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).