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

C14H20N2O3 — CID 61161892

IUPAC3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-3-9(2)12(15)13(17)16-8-10-5-4-6-11(7-10)14(18)19/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-/m0/s1
InChIKeySGEPRKLQJMNJLI-CABZTGNLSA-N
MW264.32 g/mol
LogP1.37
Rot. Bonds6

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

3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid (PubChem CID 61161892) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
PubChem CID61161892
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C14H20N2O3/c1-3-9(2)12(15)13(17)16-8-10-5-4-6-11(7-10)14(18)19/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-/m0/s1
InChIKeySGEPRKLQJMNJLI-CABZTGNLSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic 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

3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[[(2-amino-3-methylpentanoyl)amino]methyl]-N-methylbenzamide
CID 119719976
2-amino-N-[(3-chlorophenyl)methyl]-3-methylpentanamide
CID 43515242
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-3-methylpentanamide
CID 119763023
N-[(3-acetamidophenyl)methyl]-2-amino-3-methylpentanamide;hydrochloride
CID 119706304
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
3-[[(3-amino-2-methoxypropanoyl)amino]methyl]benzoic acid
CID 114145034
2-amino-N-[(3,4-dichlorophenyl)methyl]-3-methylpentanamide
CID 69170793
3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
(2S,3S)-2-amino-3-methyl-N-[[3-(2H-tetrazol-5-yl)phenyl]methyl]pentanamide;hydrochloride
CID 154902918
2-amino-N-[1-(benzylamino)-1-oxopropan-2-yl]-3-methylpentanamide;hydrochloride
CID 119750986

Frequently Asked Questions

What is the IUPAC name of 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid (CID 61161892) is 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid is CC[C@H](C)[C@H](N)C(=O)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid?
The InChIKey is SGEPRKLQJMNJLI-CABZTGNLSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-9(2)12(15)13(17)16-8-10-5-4-6-11(7-10)14(18)19/h4-7,9,12H,3,8,15H2,1-2H3,(H,16,17)(H,18,19)/t9-,12-/m0/s1.
What are the key properties of 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid?
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 61161892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).