3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid

C12H21NO3 — CID 65261651

IUPAC3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)CC1CC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(2,10(15)16)12(3,4)13-9(14)7-8-5-6-8/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyMWVCLHGXHCQDQS-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds5

About 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid

3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid (PubChem CID 65261651) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid
PubChem CID65261651
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid
SMILESCC(C)(NC(=O)CC1CC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H21NO3/c1-11(2,10(15)16)12(3,4)13-9(14)7-8-5-6-8/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16)
InChIKeyMWVCLHGXHCQDQS-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid (CID 65261651) is 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid is CC(C)(NC(=O)CC1CC1)C(C)(C)C(=O)O.
What is the InChIKey of 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is MWVCLHGXHCQDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-11(2,10(15)16)12(3,4)13-9(14)7-8-5-6-8/h8H,5-7H2,1-4H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid?
3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropylacetyl)amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65261651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).