2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid

C14H26N2O4 — CID 83028431

IUPAC2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-9(2)7-11(12(17)18)16-13(19)15-10-5-6-20-14(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyVNAYGZFNERBIBH-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.74
Rot. Bonds5

About 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid

2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid (PubChem CID 83028431) has the molecular formula C14H26N2O4 and a molecular weight of 286.37 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
PubChem CID83028431
Molecular FormulaC14H26N2O4
Molecular Weight286.37 g/mol
Exact Mass286.19
IUPAC Name2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)NC1CCOC(C)(C)C1)C(=O)O
InChIInChI=1S/C14H26N2O4/c1-9(2)7-11(12(17)18)16-13(19)15-10-5-6-20-14(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyVNAYGZFNERBIBH-UHFFFAOYSA-N
XLogP1.74
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid (CID 83028431) is 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)NC1CCOC(C)(C)C1)C(=O)O.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid?
The InChIKey is VNAYGZFNERBIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4/c1-9(2)7-11(12(17)18)16-13(19)15-10-5-6-20-14(3,4)8-10/h9-11H,5-8H2,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid?
2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid has a molecular weight of 286.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 83028431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).