methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate

C21H30N2O7 — CID 55402517

IUPACmethyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CC(NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H30N2O7/c1-13(2)10-18(21(27)29-5)23-19(25)12-30-20(26)11-17(22-14(3)24)15-6-8-16(28-4)9-7-15/h6-9,13,17-18H,10-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyKSXJCLHLEVFBEI-UHFFFAOYSA-N
MW422.48 g/mol
LogP1.51
Rot. Bonds11

About methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate

methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate (PubChem CID 55402517) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate
PubChem CID55402517
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Namemethyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)COC(=O)CC(NC(C)=O)c1ccc(OC)cc1
InChIInChI=1S/C21H30N2O7/c1-13(2)10-18(21(27)29-5)23-19(25)12-30-20(26)11-17(22-14(3)24)15-6-8-16(28-4)9-7-15/h6-9,13,17-18H,10-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyKSXJCLHLEVFBEI-UHFFFAOYSA-N
XLogP1.51
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate 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

[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 55380350
methyl (2R)-2-[[2-[2-(4-acetylphenoxy)acetyl]oxyacetyl]amino]-4-methylpentanoate
CID 8806342
methyl 2-[[2-[2-(4-methoxyanilino)-2-oxoethoxy]acetyl]amino]-4-methylpentanoate
CID 3943629
[2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl] 2-hydroxy-4-methoxybenzoate
CID 9406247
methyl 2-[2-(6-methoxynaphthalen-2-yl)propanoylamino]-4-methylpentanoate
CID 14178708
2-(3,5-dimethoxyphenoxy)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94016682
methyl 2-[(4-methoxybenzoyl)amino]-4-methylpentanoate
CID 3376404
methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 55400206
3-acetamido-3-(4-methoxyphenyl)-N-(4-methylpentyl)propanamide
CID 134021990
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8510915
N-[(1R)-1-(4-methoxyphenyl)propyl]acetamide
CID 10774699
(3S)-3-acetamido-3-(4-methoxyphenyl)-N-methylsulfonylpropanamide
CID 95133505

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate (CID 55402517) is methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)COC(=O)CC(NC(C)=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate?
The InChIKey is KSXJCLHLEVFBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-13(2)10-18(21(27)29-5)23-19(25)12-30-20(26)11-17(22-14(3)24)15-6-8-16(28-4)9-7-15/h6-9,13,17-18H,10-12H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate has a molecular weight of 422.48 g/mol, XLogP of 1.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-acetamido-3-(4-methoxyphenyl)propanoyl]oxyacetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 55402517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).