(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid

C15H26N2O3 — CID 107856061

IUPAC(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-2-3-9-13(14(18)19)17-15(20)16-11-10-12-7-5-4-6-8-12/h7,13H,2-6,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyOISQICCSHUWVLM-ZDUSSCGKSA-N
MW282.38 g/mol
LogP2.82
Rot. Bonds8

About (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid

(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid (PubChem CID 107856061) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
PubChem CID107856061
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid
SMILESCCCC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-2-3-9-13(14(18)19)17-15(20)16-11-10-12-7-5-4-6-8-12/h7,13H,2-6,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyOISQICCSHUWVLM-ZDUSSCGKSA-N
XLogP2.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.82
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

(2S)-2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]hexanoic acid
CID 114154430
(2R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 114009597
(2S)-5-amino-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-5-oxopentanoic acid
CID 103994434
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylpentanoic acid
CID 16682053
5-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylpentanoic acid
CID 106178518
(2S,3R)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-hydroxybutanoic acid
CID 107855964
(2S)-4-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-hydroxybutanoic acid
CID 107855990
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxypentyl)urea
CID 111120763
2-[2-(cyclopenten-1-yl)ethylcarbamoylamino]-2-methylbutanoic acid
CID 106178401
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 107856010

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid?
The IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid (CID 107856061) is (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid is CCCC[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid?
The InChIKey is OISQICCSHUWVLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-2-3-9-13(14(18)19)17-15(20)16-11-10-12-7-5-4-6-8-12/h7,13H,2-6,8-11H2,1H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid?
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]hexanoic acid is sourced from PubChem (CID 107856061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).