(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

C13H14F3NO3 — CID 14390812

IUPAC(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)[C@H](CCCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(20)17-10(11(18)19)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyCZUFCRYWCZYGRZ-JTQLQIEISA-N
MW289.25 g/mol
LogP2.14
Rot. Bonds6

About (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid

(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (PubChem CID 14390812) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
PubChem CID14390812
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
SMILESO=C(O)[C@H](CCCc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(20)17-10(11(18)19)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)/t10-/m0/s1
InChIKeyCZUFCRYWCZYGRZ-JTQLQIEISA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-(4-phenylbutan-2-yl)acetamide
CID 4564814
5-oxo-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 14390809
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
(2S)-2-(2,2-dimethylpropanoylamino)-4-phenylbutanoic acid
CID 104983118
(2S)-2-acetamido-7-phenylheptanoic acid
CID 129362724
(2R)-2-(ethylamino)-5-phenylpentanoic acid
CID 151918023
2-[(2-amino-2-methylpropanoyl)amino]-5-(3-fluorophenyl)pentanoic acid
CID 155171209
(2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 87334104
benzyl (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 86612160
fermium;2-(oxomethylamino)-5-phenylpentanoic acid
CID 166481787
(2R)-4-oxo-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 59018496
2-[(1-amino-2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 70415204

Frequently Asked Questions

What is the IUPAC name of (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid (CID 14390812) is (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is O=C(O)[C@H](CCCc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
The InChIKey is CZUFCRYWCZYGRZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)12(20)17-10(11(18)19)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,17,20)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid?
(2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-phenyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid is sourced from PubChem (CID 14390812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).