(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C6H8F3NO3 — CID 59912059

IUPAC(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1
InChIKeyDDHIOCFVXDQWEA-VKHMYHEASA-N
MW199.13 g/mol
LogP0.53
Rot. Bonds3

About (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid

(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 59912059) has the molecular formula C6H8F3NO3 and a molecular weight of 199.13 g/mol. Its IUPAC name is (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID59912059
Molecular FormulaC6H8F3NO3
Molecular Weight199.13 g/mol
Exact Mass199.05
IUPAC Name(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)C(F)(F)F
InChIInChI=1S/C6H8F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1
InChIKeyDDHIOCFVXDQWEA-VKHMYHEASA-N
XLogP0.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.13
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 59912059) is (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is DDHIOCFVXDQWEA-VKHMYHEASA-N. The full InChI is InChI=1S/C6H8F3NO3/c1-3(2-4(11)12)10-5(13)6(7,8)9/h3H,2H2,1H3,(H,10,13)(H,11,12)/t3-/m0/s1.
What are the key properties of (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
(3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 199.13 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 59912059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).