(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid

C13H12F3NO2 — CID 162169664

IUPAC(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid
SMILESCc1ccc(C#CC[C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)3-2-4-11(17)12(18)19/h5-7,11H,4,17H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyGRHLXMDLXHFOPN-NSHDSACASA-N
MW271.24 g/mol
LogP2.17
Rot. Bonds2

About (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid

(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid (PubChem CID 162169664) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid
PubChem CID162169664
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid
SMILESCc1ccc(C#CC[C@H](N)C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C13H12F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)3-2-4-11(17)12(18)19/h5-7,11H,4,17H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyGRHLXMDLXHFOPN-NSHDSACASA-N
XLogP2.17
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid?
The IUPAC name of (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid (CID 162169664) is (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid.
What is the SMILES notation for (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid?
The canonical SMILES for (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid is Cc1ccc(C#CC[C@H](N)C(=O)O)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid?
The InChIKey is GRHLXMDLXHFOPN-NSHDSACASA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)3-2-4-11(17)12(18)19/h5-7,11H,4,17H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid?
(2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid has a molecular weight of 271.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[4-methyl-3-(trifluoromethyl)phenyl]pent-4-ynoic acid is sourced from PubChem (CID 162169664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).