(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid

C13H14F3NO4 — CID 11120288

IUPAC(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
SMILESN[C@H](CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-3-1-7(2-4-9)5-8(11(18)19)6-10(17)12(20)21/h1-4,8,10H,5-6,17H2,(H,18,19)(H,20,21)/t8?,10-/m1/s1
InChIKeyDGVMWWMTSDUMAQ-LHIURRSHSA-N
MW305.25 g/mol
LogP1.75
Rot. Bonds6

About (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid

(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid (PubChem CID 11120288) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
PubChem CID11120288
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
SMILESN[C@H](CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C13H14F3NO4/c14-13(15,16)9-3-1-7(2-4-9)5-8(11(18)19)6-10(17)12(20)21/h1-4,8,10H,5-6,17H2,(H,18,19)(H,20,21)/t8?,10-/m1/s1
InChIKeyDGVMWWMTSDUMAQ-LHIURRSHSA-N
XLogP1.75
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
(2R,4R)-2-amino-4-(pyridin-4-ylmethyl)pentanedioic acid
CID 25418979
2-amino-4-[[4-(3-(18F)fluoropropyl)phenyl]methyl]pentanedioic acid
CID 70675128
2-amino-4-[(4-methoxyphenyl)methyl]pentanedioic acid
CID 53396139
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039
2-amino-4-[[4-(3-(18F)fluoropropoxy)phenyl]methyl]pentanedioic acid
CID 70675127
2-amino-1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 22262196
(2R,4R)-2-amino-4-[[4-(phenylcarbamoylamino)phenyl]methyl]pentanedioic acid
CID 122404981
2-amino-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 131874843
(2S)-2-amino-4-[[4-(3-fluorocyclobutyl)oxyphenyl]methyl]pentanedioic acid
CID 70941230
ethyl 2-amino-3-[4-(trifluoromethyl)phenyl]propanoate
CID 3372676
(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid?
The IUPAC name of (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid (CID 11120288) is (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid.
What is the SMILES notation for (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid?
The canonical SMILES for (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid is N[C@H](CC(Cc1ccc(C(F)(F)F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid?
The InChIKey is DGVMWWMTSDUMAQ-LHIURRSHSA-N. The full InChI is InChI=1S/C13H14F3NO4/c14-13(15,16)9-3-1-7(2-4-9)5-8(11(18)19)6-10(17)12(20)21/h1-4,8,10H,5-6,17H2,(H,18,19)(H,20,21)/t8?,10-/m1/s1.
What are the key properties of (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid?
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid has a molecular weight of 305.25 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid is sourced from PubChem (CID 11120288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).