3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid

C13H17NO3 — CID 141035266

IUPAC3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid
SMILESCC(C)C[C@H](N)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8(2)6-11(14)12(15)9-4-3-5-10(7-9)13(16)17/h3-5,7-8,11H,6,14H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyMZJGMYCCGQOMEM-NSHDSACASA-N
MW235.28 g/mol
LogP1.94
Rot. Bonds5

About 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid

3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid (PubChem CID 141035266) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid
PubChem CID141035266
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid
SMILESCC(C)C[C@H](N)C(=O)c1cccc(C(=O)O)c1
InChIInChI=1S/C13H17NO3/c1-8(2)6-11(14)12(15)9-4-3-5-10(7-9)13(16)17/h3-5,7-8,11H,6,14H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyMZJGMYCCGQOMEM-NSHDSACASA-N
XLogP1.94
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 116553536
(2R)-2-amino-4-methyl-1-naphthalen-2-ylpentan-1-one
CID 102464315
2-amino-1-(3,4-dichlorophenyl)-4-methylpentan-1-one
CID 116553625
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
3-[3-(3-carboxyphenyl)but-2-en-2-yl]benzoic acid
CID 123649222
5-[(2-amino-4-methylpentanoyl)amino]benzene-1,3-dicarboxylic acid
CID 61162411
(2S)-2-amino-4-methylpentanoic acid;pyridine-3-carboxylic acid
CID 159388080
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzene-1,3-dicarboxylic acid;titanium
CID 87166459

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid?
The IUPAC name of 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid (CID 141035266) is 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid.
What is the SMILES notation for 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid?
The canonical SMILES for 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid is CC(C)C[C@H](N)C(=O)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid?
The InChIKey is MZJGMYCCGQOMEM-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-8(2)6-11(14)12(15)9-4-3-5-10(7-9)13(16)17/h3-5,7-8,11H,6,14H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid?
3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-4-methylpentanoyl]benzoic acid is sourced from PubChem (CID 141035266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).