[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate

C19H27NO5 — CID 135026138

IUPAC[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate
SMILESC=C(COC(C)=O)CC(C)C(NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C19H27NO5/c1-5-23-18(15(3)11-14(2)12-24-16(4)21)20-19(22)25-13-17-9-7-6-8-10-17/h6-10,15,18H,2,5,11-13H2,1,3-4H3,(H,20,22)
InChIKeyUEQKWVYPWMWLLQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.42
Rot. Bonds10

About [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate

[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate (PubChem CID 135026138) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate.

Molecular Properties

Compound Name[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate
PubChem CID135026138
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Name[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate
SMILESC=C(COC(C)=O)CC(C)C(NC(=O)OCc1ccccc1)OCC
InChIInChI=1S/C19H27NO5/c1-5-23-18(15(3)11-14(2)12-24-16(4)21)20-19(22)25-13-17-9-7-6-8-10-17/h6-10,15,18H,2,5,11-13H2,1,3-4H3,(H,20,22)
InChIKeyUEQKWVYPWMWLLQ-UHFFFAOYSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate 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

benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620
5-acetyloxy-4-oxo-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 70083852
ethyl (2R,3R)-3-chloro-4-ethoxy-2-hydroxy-4-(phenylmethoxycarbonylamino)butanoate
CID 102252786
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
benzyl N-[(3R)-2-methylpent-1-en-3-yl]carbamate
CID 89365445
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
[(2R)-2-(phenylmethoxycarbonylamino)butyl] acetate
CID 10333076
benzyl N-(4-carbamoylpent-4-en-2-yl)carbamate
CID 18380110
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
CID 11076288

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate?
The IUPAC name of [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate (CID 135026138) is [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate.
What is the SMILES notation for [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate?
The canonical SMILES for [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate is C=C(COC(C)=O)CC(C)C(NC(=O)OCc1ccccc1)OCC.
What is the InChIKey of [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate?
The InChIKey is UEQKWVYPWMWLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-5-23-18(15(3)11-14(2)12-24-16(4)21)20-19(22)25-13-17-9-7-6-8-10-17/h6-10,15,18H,2,5,11-13H2,1,3-4H3,(H,20,22).
What are the key properties of [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate?
[5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate has a molecular weight of 349.43 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-4-methyl-2-methylidene-5-(phenylmethoxycarbonylamino)pentyl] acetate is sourced from PubChem (CID 135026138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).