4-benzamido-3-methylbutanoic acid

C12H15NO3 — CID 81064617

IUPAC4-benzamido-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C12H15NO3/c1-9(7-11(14)15)8-13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyGNBGFXXCLFSPCU-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.53
Rot. Bonds5

About 4-benzamido-3-methylbutanoic acid

4-benzamido-3-methylbutanoic acid (PubChem CID 81064617) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 4-benzamido-3-methylbutanoic acid.

Molecular Properties

Compound Name4-benzamido-3-methylbutanoic acid
PubChem CID81064617
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name4-benzamido-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccccc1)CC(=O)O
InChIInChI=1S/C12H15NO3/c1-9(7-11(14)15)8-13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15)
InChIKeyGNBGFXXCLFSPCU-UHFFFAOYSA-N
XLogP1.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(aminomethyl)benzoyl]amino]-3-methylbutanoic acid
CID 81073583
4-[[4-(dimethylamino)benzoyl]amino]-3-methylbutanoic acid
CID 81064641
3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
4-[(3,5-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 81065212
4-[(4-hydroxy-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 107675055
4-[(4-bromo-3-methylbenzoyl)amino]-3-methylbutanoic acid
CID 113396656
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 120537159
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
4-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methylbutanoic acid
CID 81073197
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
3-methyl-4-[(5-methylsulfonylthiophene-3-carbonyl)amino]butanoic acid
CID 120689713

Frequently Asked Questions

What is the IUPAC name of 4-benzamido-3-methylbutanoic acid?
The IUPAC name of 4-benzamido-3-methylbutanoic acid (CID 81064617) is 4-benzamido-3-methylbutanoic acid.
What is the SMILES notation for 4-benzamido-3-methylbutanoic acid?
The canonical SMILES for 4-benzamido-3-methylbutanoic acid is CC(CNC(=O)c1ccccc1)CC(=O)O.
What is the InChIKey of 4-benzamido-3-methylbutanoic acid?
The InChIKey is GNBGFXXCLFSPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-9(7-11(14)15)8-13-12(16)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 4-benzamido-3-methylbutanoic acid?
4-benzamido-3-methylbutanoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzamido-3-methylbutanoic acid is sourced from PubChem (CID 81064617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).