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

C12H10F3NO5-2 — CID 122232398

IUPAC(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate
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)/p-2/t8-,9-/m0/s1
InChIKeySTBIRHVLBMEQOR-IUCAKERBSA-L
MW305.21 g/mol
LogP-1.58
Rot. Bonds6

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

(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate (PubChem CID 122232398) has the molecular formula C12H10F3NO5-2 and a molecular weight of 305.21 g/mol. Its IUPAC name is (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate.

Molecular Properties

Compound Name(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate
PubChem CID122232398
Molecular FormulaC12H10F3NO5-2
Molecular Weight305.21 g/mol
Exact Mass305.05
IUPAC Name(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate
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)/p-2/t8-,9-/m0/s1
InChIKeySTBIRHVLBMEQOR-IUCAKERBSA-L
XLogP-1.58
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 5-1.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate?
The IUPAC name of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate (CID 122232398) is (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate.
What is the SMILES notation for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate?
The canonical SMILES for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate 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]butanedioate?
The InChIKey is STBIRHVLBMEQOR-IUCAKERBSA-L. 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)/p-2/t8-,9-/m0/s1.
What are the key properties of (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate?
(2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate has a molecular weight of 305.21 g/mol, XLogP of -1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-amino-3-[[3-(trifluoromethyl)phenyl]methoxy]butanedioate is sourced from PubChem (CID 122232398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).