3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid

C16H28N2O3 — CID 106178353

IUPAC3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)NCCC1=CCCC1)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-12(2)9-14(10-15(19)20)11-18-16(21)17-8-7-13-5-3-4-6-13/h5,12,14H,3-4,6-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyLRMQXJWMCPFTFN-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.92
Rot. Bonds9

About 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid

3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid (PubChem CID 106178353) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid
PubChem CID106178353
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CNC(=O)NCCC1=CCCC1)CC(=O)O
InChIInChI=1S/C16H28N2O3/c1-12(2)9-14(10-15(19)20)11-18-16(21)17-8-7-13-5-3-4-6-13/h5,12,14H,3-4,6-11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyLRMQXJWMCPFTFN-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.92
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-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 114154444
5-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
CID 107856038
1-[2-(cyclohexen-1-yl)ethyl]-3-(3-methylbutyl)urea
CID 110299684
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 106178507
3-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-3-cyclopropylpropanoic acid
CID 114154454
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
2-chloro-N-[2-(cyclopenten-1-yl)ethylcarbamoyl]propanamide
CID 106178247
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxypentyl)urea
CID 111120763
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 107856010
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid (CID 106178353) is 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid is CC(C)CC(CNC(=O)NCCC1=CCCC1)CC(=O)O.
What is the InChIKey of 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid?
The InChIKey is LRMQXJWMCPFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)9-14(10-15(19)20)11-18-16(21)17-8-7-13-5-3-4-6-13/h5,12,14H,3-4,6-11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid?
3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-5-methylhexanoic acid has a molecular weight of 296.41 g/mol, XLogP of 2.92, 9 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]methyl]-5-methylhexanoic acid is sourced from PubChem (CID 106178353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).