[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

C23H21NO6 — CID 8951919

IUPAC[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C23H21NO6/c1-14(15-3-4-17-10-19(27-2)7-5-16(17)9-15)23(26)28-12-22(25)24-18-6-8-20-21(11-18)30-13-29-20/h3-11,14H,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyKKMATXHZMTZQNX-AWEZNQCLSA-N
MW407.42 g/mol
LogP3.86
Rot. Bonds6

About [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (PubChem CID 8951919) has the molecular formula C23H21NO6 and a molecular weight of 407.42 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
PubChem CID8951919
Molecular FormulaC23H21NO6
Molecular Weight407.42 g/mol
Exact Mass407.14
IUPAC Name[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
SMILESCOc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C23H21NO6/c1-14(15-3-4-17-10-19(27-2)7-5-16(17)9-15)23(26)28-12-22(25)24-18-6-8-20-21(11-18)30-13-29-20/h3-11,14H,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1
InChIKeyKKMATXHZMTZQNX-AWEZNQCLSA-N
XLogP3.86
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-anilino-2-oxoethyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951841
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2510669
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-(6-methoxynaphthalen-2-yl)propanoate
CID 4773315
N-(1,3-benzodioxol-5-yl)-1-[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]piperidine-4-carboxamide
CID 41411139
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518258
[2-(2-methylanilino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951836
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549068
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952145
4-O-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239662

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate (CID 8951919) is [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is COc1ccc2cc([C@H](C)C(=O)OCC(=O)Nc3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
The InChIKey is KKMATXHZMTZQNX-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21NO6/c1-14(15-3-4-17-10-19(27-2)7-5-16(17)9-15)23(26)28-12-22(25)24-18-6-8-20-21(11-18)30-13-29-20/h3-11,14H,12-13H2,1-2H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate?
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate has a molecular weight of 407.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate is sourced from PubChem (CID 8951919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).