(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

C6H9F3N2O3 — CID 87358704

IUPAC(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESN[C@@H](CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H9F3N2O3/c7-6(8,9)2-11-4(12)1-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyRHYPHTMFJQUOMR-VKHMYHEASA-N
MW214.14 g/mol
LogP-0.53
Rot. Bonds4

About (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid

(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (PubChem CID 87358704) has the molecular formula C6H9F3N2O3 and a molecular weight of 214.14 g/mol. Its IUPAC name is (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
PubChem CID87358704
Molecular FormulaC6H9F3N2O3
Molecular Weight214.14 g/mol
Exact Mass214.06
IUPAC Name(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
SMILESN[C@@H](CC(=O)NCC(F)(F)F)C(=O)O
InChIInChI=1S/C6H9F3N2O3/c7-6(8,9)2-11-4(12)1-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1
InChIKeyRHYPHTMFJQUOMR-VKHMYHEASA-N
XLogP-0.53
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N(4)-acetyl-L-2,4-diaminobutyric acid
CID 441021
N-Acetylasparagine
CID 99715
Glycyl-L-asparagine
CID 99282
beta-L-Aspartylglycine
CID 302430
NoName_662
CID 306141
N-Methyl-L-asparagine
CID 100393
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid
CID 46936619
L-beta-aspartyl-L-alanine
CID 14284576
2-Acetamido-4-amino-4-oxobutanoic acid
CID 78333
beta-Aspartylglycine
CID 99717
N2-Acetyl-D-asparagine
CID 117735
(R)-2-amino-4-(methylamino)-4-oxobutanoic acid
CID 13142168

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid (CID 87358704) is (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is N[C@@H](CC(=O)NCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
The InChIKey is RHYPHTMFJQUOMR-VKHMYHEASA-N. The full InChI is InChI=1S/C6H9F3N2O3/c7-6(8,9)2-11-4(12)1-3(10)5(13)14/h3H,1-2,10H2,(H,11,12)(H,13,14)/t3-/m0/s1.
What are the key properties of (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid?
(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid has a molecular weight of 214.14 g/mol, XLogP of -0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid is sourced from PubChem (CID 87358704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).