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

C9H13F3N2O3 — CID 139836126

IUPACmethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2/h3,6H,1,4-5,13H2,2H3/t6-/m0/s1
InChIKeyMEEYDLGNHHGJNC-LURJTMIESA-N
MW254.21 g/mol
LogP0.06
Rot. Bonds5

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

methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 139836126) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID139836126
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Namemethyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
SMILESC=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2/h3,6H,1,4-5,13H2,2H3/t6-/m0/s1
InChIKeyMEEYDLGNHHGJNC-LURJTMIESA-N
XLogP0.06
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate (CID 139836126) is methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate is C=CCN(C[C@H](N)C(=O)OC)C(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is MEEYDLGNHHGJNC-LURJTMIESA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-14(8(16)9(10,11)12)5-6(13)7(15)17-2/h3,6H,1,4-5,13H2,2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate?
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 254.21 g/mol, XLogP of 0.06, 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 is sourced from PubChem (CID 139836126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).