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

C13H17FN2O3 — CID 63188226

IUPAC4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(13(18)19)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyABWIHPZLKAHXIQ-QRIDDKLISA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds5

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

4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid (PubChem CID 63188226) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
PubChem CID63188226
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid
SMILESCCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(13(18)19)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1
InChIKeyABWIHPZLKAHXIQ-QRIDDKLISA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic 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

4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
(2S)-2-amino-N-(4-bromo-2-fluorophenyl)-3-methylpentanamide
CID 61174208
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63742251
3-[[(2S)-2-amino-3-methylpentanoyl]amino]-4-methoxybenzoic acid
CID 63744628
4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442
methyl 3-[(2-amino-3-methylpentanoyl)amino]-4-fluorobenzoate
CID 43703145
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-chlorobenzoic acid
CID 61158389
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]benzoic acid
CID 61156933
4-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-methylbenzamide
CID 61178927

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid (CID 63188226) is 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid is CCC(C)[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid?
The InChIKey is ABWIHPZLKAHXIQ-QRIDDKLISA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-7(2)11(15)12(17)16-10-5-4-8(13(18)19)6-9(10)14/h4-7,11H,3,15H2,1-2H3,(H,16,17)(H,18,19)/t7?,11-/m0/s1.
What are the key properties of 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid?
4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 63188226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).