3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid

C14H25NO3 — CID 115909826

IUPAC3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC1CCCCCC1
InChIInChI=1S/C14H25NO3/c1-14(2,10-13(17)18)15-12(16)9-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPEZOFNQINCIYEP-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.72
Rot. Bonds5

About 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid

3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid (PubChem CID 115909826) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid
PubChem CID115909826
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CC1CCCCCC1
InChIInChI=1S/C14H25NO3/c1-14(2,10-13(17)18)15-12(16)9-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPEZOFNQINCIYEP-UHFFFAOYSA-N
XLogP2.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid (CID 115909826) is 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CC1CCCCCC1.
What is the InChIKey of 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid?
The InChIKey is PEZOFNQINCIYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-14(2,10-13(17)18)15-12(16)9-11-7-5-3-4-6-8-11/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid?
3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid has a molecular weight of 255.36 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cycloheptylacetyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 115909826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).