(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide

C16H28N2O3 — CID 86779813

IUPAC(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC1=CCCCC1)C(=O)NCCO
InChIInChI=1S/C16H28N2O3/c1-12(2)10-14(16(21)17-8-9-19)18-15(20)11-13-6-4-3-5-7-13/h6,12,14,19H,3-5,7-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyWCGWWKREYUAMSU-AWEZNQCLSA-N
MW296.41 g/mol
LogP1.52
Rot. Bonds8

About (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide

(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide (PubChem CID 86779813) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide
PubChem CID86779813
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)CC1=CCCCC1)C(=O)NCCO
InChIInChI=1S/C16H28N2O3/c1-12(2)10-14(16(21)17-8-9-19)18-15(20)11-13-6-4-3-5-7-13/h6,12,14,19H,3-5,7-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1
InChIKeyWCGWWKREYUAMSU-AWEZNQCLSA-N
XLogP1.52
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide (CID 86779813) is (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide is CC(C)C[C@H](NC(=O)CC1=CCCCC1)C(=O)NCCO.
What is the InChIKey of (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide?
The InChIKey is WCGWWKREYUAMSU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-12(2)10-14(16(21)17-8-9-19)18-15(20)11-13-6-4-3-5-7-13/h6,12,14,19H,3-5,7-11H2,1-2H3,(H,17,21)(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide?
(2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide has a molecular weight of 296.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexen-1-yl)acetyl]amino]-N-(2-hydroxyethyl)-4-methylpentanamide is sourced from PubChem (CID 86779813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).