2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid

C7H11F3N2O3 — CID 87289692

IUPAC2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESNC(CCNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c8-7(9,10)3-5(13)12-2-1-4(11)6(14)15/h4H,1-3,11H2,(H,12,13)(H,14,15)
InChIKeyJWEOUUFPKYGZDI-UHFFFAOYSA-N
MW228.17 g/mol
LogP-0.14
Rot. Bonds5

About 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid

2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid (PubChem CID 87289692) has the molecular formula C7H11F3N2O3 and a molecular weight of 228.17 g/mol. Its IUPAC name is 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid
PubChem CID87289692
Molecular FormulaC7H11F3N2O3
Molecular Weight228.17 g/mol
Exact Mass228.07
IUPAC Name2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid
SMILESNC(CCNC(=O)CC(F)(F)F)C(=O)O
InChIInChI=1S/C7H11F3N2O3/c8-7(9,10)3-5(13)12-2-1-4(11)6(14)15/h4H,1-3,11H2,(H,12,13)(H,14,15)
InChIKeyJWEOUUFPKYGZDI-UHFFFAOYSA-N
XLogP-0.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N(4)-acetyl-L-2,4-diaminobutyric acid
CID 441021
(2S)-4-acetamido-2-ammoniobutanoate
CID 46878484
(2S)-4-amino-2-acetamidobutanoic acid
CID 10953804
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid
CID 46936619
2-(Trifluoroacetamido)butanoic acid
CID 22592668
2-Amino-4-(carboxyamino)butanoic acid
CID 45082448
N-Oxalyl-L-alpha-gamma-diaminobutanoic acid
CID 93495395
Butanoic acid, 4-(acetylamino)-2-amino-
CID 902
N~2~-(Trifluoroacetyl)asparagine
CID 303589
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
4-(Trifluoroacetamido)pentanoic acid
CID 10889230
4-Difluoromethyl-4-(1-oxoethylamino)butyric acid
CID 13050370

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The IUPAC name of 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid (CID 87289692) is 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid.
What is the SMILES notation for 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The canonical SMILES for 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid is NC(CCNC(=O)CC(F)(F)F)C(=O)O.
What is the InChIKey of 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
The InChIKey is JWEOUUFPKYGZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2O3/c8-7(9,10)3-5(13)12-2-1-4(11)6(14)15/h4H,1-3,11H2,(H,12,13)(H,14,15).
What are the key properties of 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid?
2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid has a molecular weight of 228.17 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid is sourced from PubChem (CID 87289692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).