3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid

C13H24N2O3 — CID 114109065

IUPAC3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
SMILESCCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJIRJFYDJPWCKBI-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.97
Rot. Bonds5

About 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid

3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid (PubChem CID 114109065) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
PubChem CID114109065
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid
SMILESCCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C
InChIInChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyJIRJFYDJPWCKBI-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid (CID 114109065) is 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid is CCC1CC1NC(=O)NC(CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
The InChIKey is JIRJFYDJPWCKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-8-6-9(8)14-12(18)15-10(7-11(16)17)13(2,3)4/h8-10H,5-7H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid?
3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylcyclopropyl)carbamoylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 114109065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).