(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid

C7H10F3NO4 — CID 140641389

IUPAC(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
SMILESN[C@@H](CC(CC(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C7H10F3NO4/c8-7(9,10)2-3(5(12)13)1-4(11)6(14)15/h3-4H,1-2,11H2,(H,12,13)(H,14,15)/t3?,4-/m0/s1
InChIKeyBBNFDTRCMPGDSA-BKLSDQPFSA-N
MW229.15 g/mol
LogP0.44
Rot. Bonds5

About (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid

(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid (PubChem CID 140641389) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
PubChem CID140641389
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid
SMILESN[C@@H](CC(CC(F)(F)F)C(=O)O)C(=O)O
InChIInChI=1S/C7H10F3NO4/c8-7(9,10)2-3(5(12)13)1-4(11)6(14)15/h3-4H,1-2,11H2,(H,12,13)(H,14,15)/t3?,4-/m0/s1
InChIKeyBBNFDTRCMPGDSA-BKLSDQPFSA-N
XLogP0.44
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(2,2,2-trifluoroethyl)pentanoic acid
CID 129371887
2-amino-4-(aminomethyl)pentanedioic acid
CID 22326353
(2R)-2-amino-4-ethylpentanedioic acid
CID 57469863
(2R,4S)-2,4-diamino-5,5,5-trifluoropentanoic acid
CID 95241054
(2S,4R)-2-amino-4-(3-fluoropropyl)pentanedioic acid
CID 88947507
(2R,4S)-2-amino-4-[[4-(trifluoromethyl)phenyl]methyl]pentanedioic acid
CID 11120288
2-amino-4-(2,2,2-trifluoro-1-hydroxyethyl)pentanedioic acid
CID 43810878
2,4,6-triaminoheptanedioic acid
CID 71362819
(2S)-2-amino-4,4-difluorobutanoic acid;hydrochloride
CID 87593555
2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 61490488
(2S)-2-amino-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 106702742
(2R,4R)-2-amino-4-fluoropentanoic acid
CID 55283897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid?
The IUPAC name of (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid (CID 140641389) is (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid.
What is the SMILES notation for (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid?
The canonical SMILES for (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid is N[C@@H](CC(CC(F)(F)F)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid?
The InChIKey is BBNFDTRCMPGDSA-BKLSDQPFSA-N. The full InChI is InChI=1S/C7H10F3NO4/c8-7(9,10)2-3(5(12)13)1-4(11)6(14)15/h3-4H,1-2,11H2,(H,12,13)(H,14,15)/t3?,4-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid?
(2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid has a molecular weight of 229.15 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2,2,2-trifluoroethyl)pentanedioic acid is sourced from PubChem (CID 140641389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).