(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride

C9H14ClF3N2O3 — CID 140980370

IUPAC(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16;/h3,5-6H,1,4,13H2,2H3,(H,15,16);1H/t5?,6-;/m0./s1
InChIKeyCBZDJAOGYGNBAQ-PQAGPIFVSA-N
MW290.67 g/mol
LogP0.79
Rot. Bonds5

About (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride

(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride (PubChem CID 140980370) has the molecular formula C9H14ClF3N2O3 and a molecular weight of 290.67 g/mol. Its IUPAC name is (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
PubChem CID140980370
Molecular FormulaC9H14ClF3N2O3
Molecular Weight290.67 g/mol
Exact Mass290.06
IUPAC Name(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
SMILESC=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16;/h3,5-6H,1,4,13H2,2H3,(H,15,16);1H/t5?,6-;/m0./s1
InChIKeyCBZDJAOGYGNBAQ-PQAGPIFVSA-N
XLogP0.79
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-cyano-2,2-dimethylpropyl]-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 11322603
(2S)-2-amino-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)propanamide;hydrochloride
CID 119303349
2,2,2-trifluoro-N-(2-methylprop-2-enyl)-N-prop-2-enylacetamide
CID 58683581
(2S)-2-amino-3-methylbutanoic acid;but-3-en-1-ol
CID 159804103
1-aminopropan-2-yl(prop-2-enyl)carbamic acid
CID 122620115
(2S)-2-[2-methylpropanoyl(prop-2-enyl)amino]propanoic acid
CID 58153238
tris((2S)-2-amino-3-methylbutanoic acid);chromium
CID 156700513
(2S)-2-amino-N-prop-2-enyl-N-(2,2,2-trifluoroethyl)propanamide
CID 119303350
N-(2-aminoethyl)-2,2,2-trifluoro-N-prop-2-enylacetamide
CID 15814421
N-(1-aminoprop-2-enyl)-N-prop-2-enylprop-2-enamide
CID 87501695
(2R)-2-(15N)azanyl-3-methylbutanoic acid
CID 10558606
(2R)-2-amino-4-fluoro-3-methylbutanoic acid;hydrochloride
CID 88817643

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride (CID 140980370) is (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride is C=CCN(C(=O)C(F)(F)F)C(C)[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
The InChIKey is CBZDJAOGYGNBAQ-PQAGPIFVSA-N. The full InChI is InChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(17)9(10,11)12)5(2)6(13)7(15)16;/h3,5-6H,1,4,13H2,2H3,(H,15,16);1H/t5?,6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride?
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride has a molecular weight of 290.67 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride is sourced from PubChem (CID 140980370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).