2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C11H17F3N2O4 — CID 106405118

IUPAC2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=CCCOCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-3-4-6-20-7-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3H,1,4-7H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyIDIMVJPPFMZNDE-UHFFFAOYSA-N
MW298.26 g/mol
LogP1.28
Rot. Bonds8

About 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106405118) has the molecular formula C11H17F3N2O4 and a molecular weight of 298.26 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106405118
Molecular FormulaC11H17F3N2O4
Molecular Weight298.26 g/mol
Exact Mass298.11
IUPAC Name2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESC=CCCOCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O4/c1-3-4-6-20-7-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3H,1,4-7H2,2H3,(H,17,18)(H2,15,16,19)
InChIKeyIDIMVJPPFMZNDE-UHFFFAOYSA-N
XLogP1.28
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-but-3-enoxyethylcarbamoylamino)-2-methylbutanoic acid
CID 106405065
2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
CID 106404920
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
2-amino-N-(2-but-3-enoxyethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 106398035
3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
3,3,3-trifluoro-2-methyl-2-(prop-2-enoxycarbonylamino)propanoic acid
CID 79795491
N-(2-but-3-enoxyethyl)-2,2-dimethylpropanamide
CID 103855692
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
4-amino-N-(2-but-3-enoxyethyl)-4-methylpentanamide
CID 106398026
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793296
2-[[2-(2-but-3-enoxyethylcarbamoylamino)acetyl]amino]acetic acid
CID 106404893

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 106405118) is 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is C=CCCOCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is IDIMVJPPFMZNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O4/c1-3-4-6-20-7-5-15-9(19)16-10(2,8(17)18)11(12,13)14/h3H,1,4-7H2,2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 298.26 g/mol, XLogP of 1.28, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106405118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).