(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid

C7H13F3N2O2 — CID 174812494

IUPAC(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid
SMILESN[C@@H](CCNCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)2-4-12-3-1-5(11)6(13)14/h5,12H,1-4,11H2,(H,13,14)/t5-/m0/s1
InChIKeyQLLALTKSGDZDFQ-YFKPBYRVSA-N
MW214.19 g/mol
LogP0.33
Rot. Bonds6

About (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid

(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid (PubChem CID 174812494) has the molecular formula C7H13F3N2O2 and a molecular weight of 214.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid
PubChem CID174812494
Molecular FormulaC7H13F3N2O2
Molecular Weight214.19 g/mol
Exact Mass214.09
IUPAC Name(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid
SMILESN[C@@H](CCNCCC(F)(F)F)C(=O)O
InChIInChI=1S/C7H13F3N2O2/c8-7(9,10)2-4-12-3-1-5(11)6(13)14/h5,12H,1-4,11H2,(H,13,14)/t5-/m0/s1
InChIKeyQLLALTKSGDZDFQ-YFKPBYRVSA-N
XLogP0.33
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.19
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Carboxynorspermidine
CID 70678631
2-Amino-4-(methylamino)butanoic acid
CID 21295102
4-(2,2,2-Trifluoroethylamino)butanoic acid
CID 43377948
2-Amino-4-(3-aminopropylamino)butanoic acid
CID 44229223
2-[(3-Aminopropyl)amino]-4,4,4-trifluorobutanoic acid
CID 57690459
(2S)-2-amino-4-(4-aminobutylamino)butyric acid
CID 70678731
(2S)-2-amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 87289671
2-Amino-4-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 87289673
(2S)-2-amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 87289691
2-Amino-4-(3,3,3-trifluoropropanoylamino)butanoic acid
CID 87289692
(2S)-2-amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 87358704
2-Amino-4-oxo-4-(2,2,2-trifluoroethylamino)butanoic acid
CID 87358705

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid (CID 174812494) is (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid is N[C@@H](CCNCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid?
The InChIKey is QLLALTKSGDZDFQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13F3N2O2/c8-7(9,10)2-4-12-3-1-5(11)6(13)14/h5,12H,1-4,11H2,(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid?
(2S)-2-amino-4-(3,3,3-trifluoropropylamino)butanoic acid has a molecular weight of 214.19 g/mol, XLogP of 0.33, 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-(3,3,3-trifluoropropylamino)butanoic acid is sourced from PubChem (CID 174812494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).