[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate

C14H17F3N2O3 — CID 69130043

IUPAC[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-8(2)12(18)13(21)19-7-11(20)22-10-6-4-3-5-9(10)14(15,16)17/h3-6,8,12H,7,18H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyHAANLAOIVDLOSO-LBPRGKRZSA-N
MW318.30 g/mol
LogP1.71
Rot. Bonds5

About [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate

[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate (PubChem CID 69130043) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
PubChem CID69130043
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Name[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate
SMILESCC(C)[C@H](N)C(=O)NCC(=O)Oc1ccccc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O3/c1-8(2)12(18)13(21)19-7-11(20)22-10-6-4-3-5-9(10)14(15,16)17/h3-6,8,12H,7,18H2,1-2H3,(H,19,21)/t12-/m0/s1
InChIKeyHAANLAOIVDLOSO-LBPRGKRZSA-N
XLogP1.71
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-methyl-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]pentanamide
CID 119778077
[(1S)-2-methyl-1-[2-(trifluoromethyl)phenoxy]carbonyloxypropyl] 2-methylpropanoate
CID 90367780
1-O-(2-methylphenyl) 3-O-[2-(trifluoromethyl)phenyl] propanedioate
CID 90195229
[[2-oxo-2-[2-(trifluoromethyl)phenoxy]ethyl]amino]methylphosphonic acid
CID 54454024
(2S)-2-amino-3-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]pentanamide
CID 62879432
1-chloroethyl [2-(trifluoromethyl)phenyl] carbonate
CID 86731840
(2S)-2-amino-3-methyl-N-[2-(trifluoromethyl)phenyl]pentanamide;hydrochloride
CID 52986036
methyl 3-[2-(trifluoromethyl)phenoxy]butanoate
CID 43536036
but-3-yn-2-yl [2-(trifluoromethyl)phenyl] carbonate
CID 152749455
2-amino-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide
CID 62879781
(2S)-2-amino-N-benzyl-3-methylbutanamide
CID 11063601
2-amino-N-benzyl-3-methylbutanamide
CID 14404632

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate (CID 69130043) is [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate is CC(C)[C@H](N)C(=O)NCC(=O)Oc1ccccc1C(F)(F)F.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
The InChIKey is HAANLAOIVDLOSO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-8(2)12(18)13(21)19-7-11(20)22-10-6-4-3-5-9(10)14(15,16)17/h3-6,8,12H,7,18H2,1-2H3,(H,19,21)/t12-/m0/s1.
What are the key properties of [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate?
[2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate has a molecular weight of 318.30 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetate is sourced from PubChem (CID 69130043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).