(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid

C15H26N2O3 — CID 7529591

IUPAC(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-11(2)10-13(14(18)19)17-15(20)16-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyKILWAXQAVCYDBA-ZDUSSCGKSA-N
MW282.38 g/mol
LogP2.68
Rot. Bonds7

About (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid

(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 7529591) 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]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
PubChem CID7529591
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O
InChIInChI=1S/C15H26N2O3/c1-11(2)10-13(14(18)19)17-15(20)16-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyKILWAXQAVCYDBA-ZDUSSCGKSA-N
XLogP2.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid (CID 7529591) is (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NCCC1=CCCCC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is KILWAXQAVCYDBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-11(2)10-13(14(18)19)17-15(20)16-9-8-12-6-4-3-5-7-12/h6,11,13H,3-5,7-10H2,1-2H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 282.38 g/mol, XLogP of 2.68, 7 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]-4-methylpentanoic acid is sourced from PubChem (CID 7529591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).