2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

C9H15F3N2O3 — CID 79793296

IUPAC2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-4-5-13-7(17)14-8(2,6(15)16)9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVNHVTCOKSGIMAS-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.49
Rot. Bonds5

About 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid

2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79793296) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79793296
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-3-4-5-13-7(17)14-8(2,6(15)16)9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyVNHVTCOKSGIMAS-UHFFFAOYSA-N
XLogP1.49
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(propylcarbamoylamino)propanoic acid
CID 79793400
3,3,3-trifluoro-2-methyl-2-(3-propoxypropylcarbamoylamino)propanoic acid
CID 82944077
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
3,3,3-trifluoro-2-methyl-2-(3-sulfamoylpropylcarbamoylamino)propanoic acid
CID 79801914
2-(3-cyclopentylpropylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 106005369
2-(butylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79791166
2-(butylcarbamoylamino)-2-methylpentanoic acid
CID 43619164
3,3,3-trifluoro-2-[(3-methoxy-3-oxopropyl)carbamoylamino]-2-methylpropanoic acid
CID 79801188
3,3,3-trifluoro-2-(hexan-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 79801292
2-methyl-2-(pentylcarbamoylamino)propanoic acid
CID 18070358
3-(butylcarbamoylamino)-3-methylbutanamide
CID 106096139
1-decyl-3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)urea
CID 71672034

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid (CID 79793296) is 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is CCCCNC(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is VNHVTCOKSGIMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-3-4-5-13-7(17)14-8(2,6(15)16)9(10,11)12/h3-5H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid?
2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 256.22 g/mol, XLogP of 1.49, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamoylamino)-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79793296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).