(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid

C8H13F3N2O3 — CID 87289671

IUPAC(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-6(14)13-4-2-5(12)7(15)16/h5H,1-4,12H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQSUUUAKLYQRKMM-YFKPBYRVSA-N
MW242.20 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid

(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid (PubChem CID 87289671) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
PubChem CID87289671
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
SMILESN[C@@H](CCNC(=O)CCC(F)(F)F)C(=O)O
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-6(14)13-4-2-5(12)7(15)16/h5H,1-4,12H2,(H,13,14)(H,15,16)/t5-/m0/s1
InChIKeyQSUUUAKLYQRKMM-YFKPBYRVSA-N
XLogP0.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.25
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-amino-2-acetamidobutanoic acid
CID 10953804
(2s)-4-(Beta-Alanylamino)-2-Aminobutanoic Acid
CID 46936619
Butanoic acid, 4-(acetylamino)-2-amino-
CID 902
N~2~-(Trifluoroacetyl)asparagine
CID 303589
4-(2,2,2-Trifluoroacetamido)butanoic acid
CID 303592
(2R)-2-amino-3-(dimethylcarbamoyl)propanoic acid, trifluoroacetic acid
CID 165908901
4-(3,3,3-Trifluoropropanoylamino)butanoic acid
CID 16773567
4-(2-Aminopropanoylamino)-5,5-difluoropentanoic acid
CID 20543324
2-[[(3S)-3-amino-4,4,4-trifluorobutanoyl]amino]acetic acid
CID 22884231
(2S)-3-carbamoyl-2-(trifluoroacetamido)propanoic acid
CID 53685382
(2R)-3-carbamoyl-2-(trifluoroacetamido)propanoic acid
CID 53685383

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid (CID 87289671) is (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid is N[C@@H](CCNC(=O)CCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
The InChIKey is QSUUUAKLYQRKMM-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)3-1-6(14)13-4-2-5(12)7(15)16/h5H,1-4,12H2,(H,13,14)(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid?
(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid has a molecular weight of 242.20 g/mol, XLogP of 0.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid is sourced from PubChem (CID 87289671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).