2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid

C13H15F3N2O3 — CID 103871095

IUPAC2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-3-9(17)11(19)18-10-6-7(13(14,15)16)4-5-8(10)12(20)21/h4-6,9H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyZFERUQVORMXDKR-VIFPVBQESA-N
MW304.27 g/mol
LogP2.47
Rot. Bonds5

About 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid

2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid (PubChem CID 103871095) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
PubChem CID103871095
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC Name2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid
SMILESCCC[C@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O
InChIInChI=1S/C13H15F3N2O3/c1-2-3-9(17)11(19)18-10-6-7(13(14,15)16)4-5-8(10)12(20)21/h4-6,9H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyZFERUQVORMXDKR-VIFPVBQESA-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

(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
2-amino-N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]pentanamide
CID 119832122
2-[(2-amino-2-methylbutanoyl)amino]-4-(trifluoromethyl)benzoic acid
CID 79812505
(2S)-2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]hexanamide
CID 107143843
3-[[(2S)-2-aminopentanoyl]amino]-5-(trifluoromethyl)benzoic acid
CID 103869561
2-(prop-2-ynylcarbamoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532829
2-[[(2R)-2-aminopentanoyl]amino]-4,5-dimethoxybenzoic acid
CID 103870871
2-(2,2-dimethylpropanoylamino)-4-(trifluoromethyl)benzoic acid
CID 79532501
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]pentanamide
CID 43650065
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-[[(2S)-2-aminopentanoyl]amino]-3-bromobenzoic acid
CID 113342221

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid (CID 103871095) is 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid is CCC[C@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1C(=O)O.
What is the InChIKey of 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid?
The InChIKey is ZFERUQVORMXDKR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-2-3-9(17)11(19)18-10-6-7(13(14,15)16)4-5-8(10)12(20)21/h4-6,9H,2-3,17H2,1H3,(H,18,19)(H,20,21)/t9-/m0/s1.
What are the key properties of 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid?
2-[[(2S)-2-aminopentanoyl]amino]-4-(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 2-[[(2S)-2-aminopentanoyl]amino]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 103871095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).