2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C18H25NO5 — CID 42161531

IUPAC2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESC=C(C)COC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)10-24-18(21)16(12(3)4)19-17(20)13-7-14(22-5)9-15(8-13)23-6/h7-9,12,16H,1,10H2,2-6H3,(H,19,20)/t16-/m0/s1
InChIKeyOWMWJMFHIJPDQP-INIZCTEOSA-N
MW335.40 g/mol
LogP2.58
Rot. Bonds8

About 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 42161531) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID42161531
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESC=C(C)COC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C
InChIInChI=1S/C18H25NO5/c1-11(2)10-24-18(21)16(12(3)4)19-17(20)13-7-14(22-5)9-15(8-13)23-6/h7-9,12,16H,1,10H2,2-6H3,(H,19,20)/t16-/m0/s1
InChIKeyOWMWJMFHIJPDQP-INIZCTEOSA-N
XLogP2.58
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306241
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 3661516
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306215
(5-chlorothiophen-2-yl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55926629
ethyl 1-[2-[2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxyacetyl]piperidine-4-carboxylate
CID 55306259
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55925850

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 42161531) is 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is C=C(C)COC(=O)[C@@H](NC(=O)c1cc(OC)cc(OC)c1)C(C)C.
What is the InChIKey of 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is OWMWJMFHIJPDQP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25NO5/c1-11(2)10-24-18(21)16(12(3)4)19-17(20)13-7-14(22-5)9-15(8-13)23-6/h7-9,12,16H,1,10H2,2-6H3,(H,19,20)/t16-/m0/s1.
What are the key properties of 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 335.40 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 42161531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).