2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

C10H16F3N3O4 — CID 106239078

IUPAC2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCCCC(N)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)16-8(20)15-5-3-2-4-6(14)17/h2-5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyGUTWPUTWHLNDEV-UHFFFAOYSA-N
MW299.25 g/mol
LogP0.35
Rot. Bonds7

About 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 106239078) has the molecular formula C10H16F3N3O4 and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID106239078
Molecular FormulaC10H16F3N3O4
Molecular Weight299.25 g/mol
Exact Mass299.11
IUPAC Name2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)NCCCCC(N)=O)(C(=O)O)C(F)(F)F
InChIInChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)16-8(20)15-5-3-2-4-6(14)17/h2-5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20)
InChIKeyGUTWPUTWHLNDEV-UHFFFAOYSA-N
XLogP0.35
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 106239078) is 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)NCCCCC(N)=O)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is GUTWPUTWHLNDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3N3O4/c1-9(7(18)19,10(11,12)13)16-8(20)15-5-3-2-4-6(14)17/h2-5H2,1H3,(H2,14,17)(H,18,19)(H2,15,16,20).
What are the key properties of 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 299.25 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 106239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).