2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid

C12H21NO4 — CID 76688308

IUPAC2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid
SMILESCCC(C)C(=O)NC(C(=O)O)C1CCOCC1
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAQTRLRHUQMFGIT-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.03
Rot. Bonds5

About 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid

2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid (PubChem CID 76688308) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid
PubChem CID76688308
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid
SMILESCCC(C)C(=O)NC(C(=O)O)C1CCOCC1
InChIInChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyAQTRLRHUQMFGIT-UHFFFAOYSA-N
XLogP1.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid (CID 76688308) is 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid is CCC(C)C(=O)NC(C(=O)O)C1CCOCC1.
What is the InChIKey of 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid?
The InChIKey is AQTRLRHUQMFGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-8(2)11(14)13-10(12(15)16)9-4-6-17-7-5-9/h8-10H,3-7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid?
2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)-2-(oxan-4-yl)acetic acid is sourced from PubChem (CID 76688308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).