1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid

C12H21NO3 — CID 115910068

IUPAC1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid
SMILESCCC(CC(=O)NC1(C(=O)O)CC1)C(C)C
InChIInChI=1S/C12H21NO3/c1-4-9(8(2)3)7-10(14)13-12(5-6-12)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyOHTDBLLNTIHXRR-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.79
Rot. Bonds6

About 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid

1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid (PubChem CID 115910068) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid
PubChem CID115910068
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid
SMILESCCC(CC(=O)NC1(C(=O)O)CC1)C(C)C
InChIInChI=1S/C12H21NO3/c1-4-9(8(2)3)7-10(14)13-12(5-6-12)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyOHTDBLLNTIHXRR-UHFFFAOYSA-N
XLogP1.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
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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Related Compounds

1-[(3-ethyl-4-methylpentanoyl)amino]cyclopentane-1-carboxylic acid
CID 119176447
1-(3,4-dimethylpentanoylamino)cyclopropane-1-carboxylic acid
CID 115910126
1-[3-(ethylamino)butanoylamino]cyclobutane-1-carboxylic acid
CID 81161523
1-[3-(aminomethyl)pentanoylamino]cycloheptane-1-carboxylic acid
CID 81087880
3-ethyl-N-[(1-hydroxycyclobutyl)methyl]-4-methylpentanamide
CID 111539695
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-(3-ethylpentan-2-ylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 63842552
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040
4-ethyl-1-[3-(ethylamino)butanoylamino]cyclohexane-1-carboxylic acid
CID 62838707
2-[(3-ethyl-4-methylpentanoyl)amino]-2-methylpropanoic acid
CID 119187457
1-(butanoylamino)cyclobutane-1-carboxylic acid
CID 81158952
1-[3-(propan-2-ylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 61160411

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid (CID 115910068) is 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid is CCC(CC(=O)NC1(C(=O)O)CC1)C(C)C.
What is the InChIKey of 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is OHTDBLLNTIHXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-9(8(2)3)7-10(14)13-12(5-6-12)11(15)16/h8-9H,4-7H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid?
1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4-methylpentanoyl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115910068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).