[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate

C20H26N2O4 — CID 7418280

IUPAC[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C20H26N2O4/c1-14(19(24)21-12-11-16-7-4-3-5-8-16)26-20(25)17-9-6-10-18(13-17)22-15(2)23/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeySTFZKBXQIGZCHR-AWEZNQCLSA-N
MW358.44 g/mol
LogP3.20
Rot. Bonds7

About [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate (PubChem CID 7418280) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate.

Molecular Properties

Compound Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
PubChem CID7418280
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)c1
InChIInChI=1S/C20H26N2O4/c1-14(19(24)21-12-11-16-7-4-3-5-8-16)26-20(25)17-9-6-10-18(13-17)22-15(2)23/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1
InChIKeySTFZKBXQIGZCHR-AWEZNQCLSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 9413786
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-propan-2-ylbenzoate
CID 7671540
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7484190
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-chlorobenzoate
CID 7477025
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 7744733
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 3882683

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The IUPAC name of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate (CID 7418280) is [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate.
What is the SMILES notation for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The canonical SMILES for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)O[C@@H](C)C(=O)NCCC2=CCCCC2)c1.
What is the InChIKey of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
The InChIKey is STFZKBXQIGZCHR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-14(19(24)21-12-11-16-7-4-3-5-8-16)26-20(25)17-9-6-10-18(13-17)22-15(2)23/h6-7,9-10,13-14H,3-5,8,11-12H2,1-2H3,(H,21,24)(H,22,23)/t14-/m0/s1.
What are the key properties of [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate?
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate has a molecular weight of 358.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-acetamidobenzoate is sourced from PubChem (CID 7418280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).