(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide

C21H22N2O6 — CID 29418139

IUPAC(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-12(24)16-8-19-20(29-11-28-19)9-18(16)23-21(26)10-17(22-13(2)25)14-4-6-15(27-3)7-5-14/h4-9,17H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyAFLQTWZEUSOWPB-KRWDZBQOSA-N
MW398.42 g/mol
LogP2.83
Rot. Bonds7

About (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide

(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide (PubChem CID 29418139) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
PubChem CID29418139
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Name(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc([C@H](CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)NC(C)=O)cc1
InChIInChI=1S/C21H22N2O6/c1-12(24)16-8-19-20(29-11-28-19)9-18(16)23-21(26)10-17(22-13(2)25)14-4-6-15(27-3)7-5-14/h4-9,17H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyAFLQTWZEUSOWPB-KRWDZBQOSA-N
XLogP2.83
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 55364059
3-acetamido-N-(2-ethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 17436555
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8551090
3-acetamido-N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methylphenyl)propanamide;hydrochloride
CID 119618839
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2196705
3-acetamido-3-(4-methoxyphenyl)-N-(2-propan-2-ylphenyl)propanamide
CID 17436814
N-(6-amino-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)butanamide;hydrochloride
CID 119618654
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825
(3S)-3-acetamido-N-(2,6-diethylphenyl)-3-(4-methoxyphenyl)propanamide
CID 40812809
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054302

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide (CID 29418139) is (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide is COc1ccc([C@H](CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)NC(C)=O)cc1.
What is the InChIKey of (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is AFLQTWZEUSOWPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-12(24)16-8-19-20(29-11-28-19)9-18(16)23-21(26)10-17(22-13(2)25)14-4-6-15(27-3)7-5-14/h4-9,17H,10-11H2,1-3H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide?
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 398.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 29418139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).