(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid

C12H12F3NO5 — CID 122232399

IUPAC(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-3-1-2-6(4-7)5-21-9(11(19)20)8(16)10(17)18/h1-4,8-9H,5,16H2,(H,17,18)(H,19,20)/t8-,9-/m0/s1
InChIKeySTBIRHVLBMEQOR-IUCAKERBSA-N
MW307.22 g/mol
LogP1.09
Rot. Bonds6

About (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid

(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid (PubChem CID 122232399) has the molecular formula C12H12F3NO5 and a molecular weight of 307.22 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid
PubChem CID122232399
Molecular FormulaC12H12F3NO5
Molecular Weight307.22 g/mol
Exact Mass307.07
IUPAC Name(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid
SMILESN[C@H](C(=O)O)[C@H](OCc1cccc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C12H12F3NO5/c13-12(14,15)7-3-1-2-6(4-7)5-21-9(11(19)20)8(16)10(17)18/h1-4,8-9H,5,16H2,(H,17,18)(H,19,20)/t8-,9-/m0/s1
InChIKeySTBIRHVLBMEQOR-IUCAKERBSA-N
XLogP1.09
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.22
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid?
The IUPAC name of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid (CID 122232399) is (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid is N[C@H](C(=O)O)[C@H](OCc1cccc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid?
The InChIKey is STBIRHVLBMEQOR-IUCAKERBSA-N. The full InChI is InChI=1S/C12H12F3NO5/c13-12(14,15)7-3-1-2-6(4-7)5-21-9(11(19)20)8(16)10(17)18/h1-4,8-9H,5,16H2,(H,17,18)(H,19,20)/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid?
(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid has a molecular weight of 307.22 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioic acid is sourced from PubChem (CID 122232399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).