3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid

C13H22N2O3 — CID 106178507

IUPAC3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC1=CCCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,9-11(16)17)15-12(18)14-8-7-10-5-3-4-6-10/h5H,3-4,6-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyFFZFYKYSYQFRIA-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.04
Rot. Bonds6

About 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid

3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 106178507) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
PubChem CID106178507
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)NCCC1=CCCC1
InChIInChI=1S/C13H22N2O3/c1-13(2,9-11(16)17)15-12(18)14-8-7-10-5-3-4-6-10/h5H,3-4,6-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyFFZFYKYSYQFRIA-UHFFFAOYSA-N
XLogP2.04
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 107856010
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 114154444
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 106177489
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-cyclopropylpropanoic acid
CID 114154454
3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid
CID 106178353
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
3-amino-N-[2-(cyclopenten-1-yl)ethyl]-5,5-dimethylhexanamide
CID 106175130
1-[2-(cyclohexen-1-yl)ethyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111470962
(2S)-2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]hexanoic acid
CID 114154430
2-chloro-N-[2-(cyclopenten-1-yl)ethylcarbamoyl]propanamide
CID 106178247

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid (CID 106178507) is 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)NCCC1=CCCC1.
What is the InChIKey of 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is FFZFYKYSYQFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,9-11(16)17)15-12(18)14-8-7-10-5-3-4-6-10/h5H,3-4,6-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid?
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 106178507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).