3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 103869561

IUPAC3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-10(17)11(19)18-9-5-7(12(20)21)4-8(6-9)13(14,15)16/h4-6,10H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeySUJMDSZGYGKECK-JTQLQIEISA-N
MW304.27 g/mol
LogP2.47
Rot. Bonds5

About 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid

3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 103869561) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID103869561
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3N2O3/c1-2-3-10(17)11(19)18-9-5-7(12(20)21)4-8(6-9)13(14,15)16/h4-6,10H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeySUJMDSZGYGKECK-JTQLQIEISA-N
XLogP2.47
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
5-(2-aminohexanoylamino)benzene-1,3-dicarboxylic acid
CID 61160490
5-(2-aminopentanoylamino)pyridine-3-carboxylic acid
CID 55164466
2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
CID 103871095
2-amino-N-(3,4,5-trifluorophenyl)pentanamide
CID 62814039
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
5-[(2-amino-4-methoxybutanoyl)amino]benzene-1,3-dicarboxylic acid
CID 62475221
(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
5-[[(2S)-2-aminopentanoyl]amino]-2,3-dimethylbenzoic acid
CID 107569648
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid (CID 103869561) is 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid is CCC[C@H](N)C(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is SUJMDSZGYGKECK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-3-10(17)11(19)18-9-5-7(12(20)21)4-8(6-9)13(14,15)16/h4-6,10H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid?
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 304.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 103869561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).