methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride

C9H14ClF3N2O3 — CID 139836125

IUPACmethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride
SMILESC=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2;/h3,6H,1,4-5,13H2,2H3;1H/t6-;/m0./s1
InChIKeyGNUFEVJBQYSPGO-RGMNGODLSA-N
MW290.67 g/mol
LogP0.49
Rot. Bonds5

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

methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride (PubChem CID 139836125) has the molecular formula C9H14ClF3N2O3 and a molecular weight of 290.67 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride
PubChem CID139836125
Molecular FormulaC9H14ClF3N2O3
Molecular Weight290.67 g/mol
Exact Mass290.06
IUPAC Namemethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride
SMILESC=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2;/h3,6H,1,4-5,13H2,2H3;1H/t6-;/m0./s1
InChIKeyGNUFEVJBQYSPGO-RGMNGODLSA-N
XLogP0.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.67
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 18651668
Methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 139540597
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid;hydrochloride
CID 140980370
Methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 79280328
Methyl 3-[2-aminopent-4-enoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 81775330
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 139836126
(2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 140980371
Methyl 2-acetamido-3-[bis(prop-2-enyl)amino]propanoate
CID 65474405

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride (CID 139836125) is methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride is C=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride?
The InChIKey is GNUFEVJBQYSPGO-RGMNGODLSA-N. The full InChI is InChI=1S/C9H13F3N2O3.ClH/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2;/h3,6H,1,4-5,13H2,2H3;1H/t6-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride?
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride has a molecular weight of 290.67 g/mol, XLogP of 0.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate;hydrochloride is sourced from PubChem (CID 139836125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).