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

C13H18N2O3 — CID 61156933

IUPAC3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h4-8,11H,3,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyUDEQUZGPQPLCCX-KWQFWETISA-N
MW250.30 g/mol
LogP1.70
Rot. Bonds5

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

3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid (PubChem CID 61156933) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
PubChem CID61156933
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
SMILESCC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C13H18N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h4-8,11H,3,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1
InChIKeyUDEQUZGPQPLCCX-KWQFWETISA-N
XLogP1.70
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl N-[3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]phenyl]carbamate
CID 61179978
2-amino-3-methyl-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 24706834
2-amino-3-methyl-N-[3-(methylcarbamoylamino)phenyl]pentanamide
CID 119702060
2-amino-N-(3-ethoxyphenyl)-3-methylpentanamide
CID 54862748
N-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775992
(2S,3S)-2-amino-N-[3-(difluoromethoxy)phenyl]-3-methylpentanamide
CID 61179102
3-[[[(2S,3S)-2-amino-3-methylpentanoyl]amino]methyl]benzoic acid
CID 61161892
3-(2-bromobutanoylamino)benzoic acid
CID 62854835
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
3-[(2-amino-3-methoxypropanoyl)amino]benzoic acid
CID 81088494
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
2-amino-3-methyl-N-[3-(propan-2-yloxymethyl)phenyl]pentanamide
CID 119753959

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid?
The IUPAC name of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid (CID 61156933) is 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid is CC[C@H](C)[C@H](N)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid?
The InChIKey is UDEQUZGPQPLCCX-KWQFWETISA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8(2)11(14)12(16)15-10-6-4-5-9(7-10)13(17)18/h4-8,11H,3,14H2,1-2H3,(H,15,16)(H,17,18)/t8-,11-/m0/s1.
What are the key properties of 3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid?
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.70, 5 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]benzoic acid is sourced from PubChem (CID 61156933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).