methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

C21H22N2O6 — CID 46637103

IUPACmethyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O6/c1-26-18-9-8-13(10-19(18)27-2)15(12-21(25)28-3)22-20(24)11-16-14-6-4-5-7-17(14)29-23-16/h4-10,15H,11-12H2,1-3H3,(H,22,24)
InChIKeyYVNFTHBGJGMJKT-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.81
Rot. Bonds8

About methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate

methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (PubChem CID 46637103) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
PubChem CID46637103
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Namemethyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
SMILESCOC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O6/c1-26-18-9-8-13(10-19(18)27-2)15(12-21(25)28-3)22-20(24)11-16-14-6-4-5-7-17(14)29-23-16/h4-10,15H,11-12H2,1-3H3,(H,22,24)
InChIKeyYVNFTHBGJGMJKT-UHFFFAOYSA-N
XLogP2.81
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 40855593
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 51257037
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
3-[[2-(5,6-dimethyl-1,2-benzoxazol-3-yl)acetyl]amino]-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108792026
2-(1,2-benzoxazol-3-yl)-N-(2-methoxyphenyl)acetamide
CID 1235350
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802
[(2S)-2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938300
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
2-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 9255690
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6926087
methyl 3-[[2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55440520

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The IUPAC name of methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate (CID 46637103) is methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate.
What is the SMILES notation for methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The canonical SMILES for methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is COC(=O)CC(NC(=O)Cc1noc2ccccc12)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
The InChIKey is YVNFTHBGJGMJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-26-18-9-8-13(10-19(18)27-2)15(12-21(25)28-3)22-20(24)11-16-14-6-4-5-7-17(14)29-23-16/h4-10,15H,11-12H2,1-3H3,(H,22,24).
What are the key properties of methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate?
methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate has a molecular weight of 398.42 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoate is sourced from PubChem (CID 46637103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).