2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid

C9H13F3N2O3 — CID 79811716

IUPAC2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h3H,1,4-5,13H2,2H3,(H,15,16)
InChIKeyXPRLALKJTNGRTQ-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.37
Rot. Bonds5

About 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid

2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid (PubChem CID 79811716) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid
PubChem CID79811716
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h3H,1,4-5,13H2,2H3,(H,15,16)
InChIKeyXPRLALKJTNGRTQ-UHFFFAOYSA-N
XLogP0.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.37
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

2-[[2-Methyl-2-(methylamino)propanoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257755
2-[(2-Amino-2-methylpropanoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258579
2-[[1-Oxo-1-(prop-2-enylamino)propan-2-yl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258845
2-[[2-Oxo-2-(prop-2-enylamino)ethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258860
2-[Prop-2-enyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]acetic acid
CID 79264796
2-[[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]-prop-2-enylamino]acetic acid
CID 79275747
2-[[2-(Prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79279725
3,3,3-Trifluoro-2-methyl-2-[[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 79789416
2-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790556
2-[[2-[Ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791161
3,3,3-Trifluoro-2-methyl-2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoic acid
CID 79791178
2-amino-3,3,3-trifluoro-2-methyl-N,N-bis(prop-2-enyl)propanamide
CID 79796602

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid (CID 79811716) is 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid?
The InChIKey is XPRLALKJTNGRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-3-4-14(5-6(15)16)7(17)8(2,13)9(10,11)12/h3H,1,4-5,13H2,2H3,(H,15,16).
What are the key properties of 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid?
2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid has a molecular weight of 254.21 g/mol, XLogP of 0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79811716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).