cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate

C20H33NO5 — CID 10714013

IUPACcyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate
SMILESC=CC(C)CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-6-14(2)12-17(22)16(21-19(24)26-20(3,4)5)13-18(23)25-15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3,(H,21,24)/t14?,16-/m0/s1
InChIKeyIQDOAGGSJYNJBF-WMCAAGNKSA-N
MW367.49 g/mol
LogP3.93
Rot. Bonds8

About cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate

cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate (PubChem CID 10714013) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate.

Molecular Properties

Compound Namecyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate
PubChem CID10714013
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Namecyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate
SMILESC=CC(C)CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO5/c1-6-14(2)12-17(22)16(21-19(24)26-20(3,4)5)13-18(23)25-15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3,(H,21,24)/t14?,16-/m0/s1
InChIKeyIQDOAGGSJYNJBF-WMCAAGNKSA-N
XLogP3.93
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate 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

(5S)-7-cyclohexyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4,7-dioxo-2-propan-2-ylheptanoic acid
CID 10525791
N-cyclohexylcyclohexanamine;(2R)-5-cyclohexyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 122173545
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
cyclopentyl 4-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 68700756
CID 89270420
CID 89270420
5-cyclopentyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 68967684
(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 2755927
tert-butyl N-[(2S)-4-chloro-1-cyclohexyl-3-oxobutan-2-yl]carbamate
CID 10063585
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioic acid
CID 138109289
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028
methyl 3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 4264602
1-O-tert-butyl 4-O-cyclohexyl 2-(hydroxymethyl)butanedioate
CID 175248838

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate?
The IUPAC name of cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate (CID 10714013) is cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate.
What is the SMILES notation for cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate?
The canonical SMILES for cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate is C=CC(C)CC(=O)[C@H](CC(=O)OC1CCCCC1)NC(=O)OC(C)(C)C.
What is the InChIKey of cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate?
The InChIKey is IQDOAGGSJYNJBF-WMCAAGNKSA-N. The full InChI is InChI=1S/C20H33NO5/c1-6-14(2)12-17(22)16(21-19(24)26-20(3,4)5)13-18(23)25-15-10-8-7-9-11-15/h6,14-16H,1,7-13H2,2-5H3,(H,21,24)/t14?,16-/m0/s1.
What are the key properties of cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate?
cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate has a molecular weight of 367.49 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (3S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxooct-7-enoate is sourced from PubChem (CID 10714013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).