[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

C21H21NO6 — CID 31210112

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESC[C@H](NC(=O)COC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO6/c1-14(16-7-9-18-19(11-16)28-13-27-18)22-20(24)12-26-21(25)10-8-17(23)15-5-3-2-4-6-15/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyKJSYEBTWTIIELM-AWEZNQCLSA-N
MW383.40 g/mol
LogP2.80
Rot. Bonds8

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (PubChem CID 31210112) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
PubChem CID31210112
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate
SMILESC[C@H](NC(=O)COC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21NO6/c1-14(16-7-9-18-19(11-16)28-13-27-18)22-20(24)12-26-21(25)10-8-17(23)15-5-3-2-4-6-15/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyKJSYEBTWTIIELM-AWEZNQCLSA-N
XLogP2.80
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate with MolForge

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Related Compounds

N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9318596
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-chlorophenyl)-4-oxobutanamide
CID 35079496
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 35079456
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(4-fluorophenyl)-4-oxobutanamide
CID 51323992
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 16533996
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821154
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8611881
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 8604827

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate (CID 31210112) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate is C[C@H](NC(=O)COC(=O)CCC(=O)c1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
The InChIKey is KJSYEBTWTIIELM-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21NO6/c1-14(16-7-9-18-19(11-16)28-13-27-18)22-20(24)12-26-21(25)10-8-17(23)15-5-3-2-4-6-15/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate has a molecular weight of 383.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 31210112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).