5-(benzylamino)-2-methyl-5-oxopentanoic acid

C13H17NO3 — CID 112515547

IUPAC5-(benzylamino)-2-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(16)17)7-8-12(15)14-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVTANQANPTFCZBP-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.80
Rot. Bonds6

About 5-(benzylamino)-2-methyl-5-oxopentanoic acid

5-(benzylamino)-2-methyl-5-oxopentanoic acid (PubChem CID 112515547) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(benzylamino)-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(benzylamino)-2-methyl-5-oxopentanoic acid
PubChem CID112515547
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(benzylamino)-2-methyl-5-oxopentanoic acid
SMILESCC(CCC(=O)NCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO3/c1-10(13(16)17)7-8-12(15)14-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyVTANQANPTFCZBP-UHFFFAOYSA-N
XLogP1.80
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(benzylamino)-2-methyl-5-oxopentanoic 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

N-benzyl-4,4-difluorobutanamide
CID 132965820
N-benzyl-4-fluoro-7-oxooctanamide
CID 154713599
N-benzyl-4-(methylamino)heptanamide
CID 142110243
N-benzyl-4-bromooctanamide
CID 174470522
(2R)-5-anilino-2-methyl-5-oxopentanoic acid
CID 976695
N-benzyl-3-chloropropanamide
CID 10391
N-benzyl-3-(2-hydroxypropylamino)propanamide
CID 54048354
N-benzyl-2-[(3-hydroxy-2-methylpropyl)amino]acetamide
CID 65036205
N-benzyl-4,4-dimethylpentanamide
CID 59836653
2-methyl-4-phenylbutanoic acid
CID 66896591
N'-benzylbutanediamide
CID 4682951
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 5-(benzylamino)-2-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(benzylamino)-2-methyl-5-oxopentanoic acid (CID 112515547) is 5-(benzylamino)-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(benzylamino)-2-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(benzylamino)-2-methyl-5-oxopentanoic acid is CC(CCC(=O)NCc1ccccc1)C(=O)O.
What is the InChIKey of 5-(benzylamino)-2-methyl-5-oxopentanoic acid?
The InChIKey is VTANQANPTFCZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-10(13(16)17)7-8-12(15)14-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(benzylamino)-2-methyl-5-oxopentanoic acid?
5-(benzylamino)-2-methyl-5-oxopentanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylamino)-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 112515547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).