[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate

C21H30N2O7 — CID 177118503

IUPAC[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC(C)(C)COC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N2O7/c1-12(2)17(22)19(25)30-21(4,5)10-27-20(26)23(6)13(3)18(24)14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17H,10-11,22H2,1-6H3
InChIKeySWSKDFVZMNDNAO-UHFFFAOYSA-N
MW422.48 g/mol
LogP2.36
Rot. Bonds8

About [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate

[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate (PubChem CID 177118503) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate.

Molecular Properties

Compound Name[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
PubChem CID177118503
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
SMILESCC(C)C(N)C(=O)OC(C)(C)COC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H30N2O7/c1-12(2)17(22)19(25)30-21(4,5)10-27-20(26)23(6)13(3)18(24)14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17H,10-11,22H2,1-6H3
InChIKeySWSKDFVZMNDNAO-UHFFFAOYSA-N
XLogP2.36
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2-acetamido-2-methylpropyl) N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990198
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl ethyl carbonate
CID 168989882
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
tert-butyl N-[2-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]-2-oxoethyl]-N-methylcarbamate
CID 177118465
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl 3-methoxypropanoate
CID 168990047
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxymethyl oxan-4-yl carbonate
CID 168989777
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
CID 168990088
N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 168989710

Frequently Asked Questions

What is the IUPAC name of [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate?
The IUPAC name of [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate (CID 177118503) is [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate.
What is the SMILES notation for [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate?
The canonical SMILES for [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate is CC(C)C(N)C(=O)OC(C)(C)COC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate?
The InChIKey is SWSKDFVZMNDNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-12(2)17(22)19(25)30-21(4,5)10-27-20(26)23(6)13(3)18(24)14-7-8-15-16(9-14)29-11-28-15/h7-9,12-13,17H,10-11,22H2,1-6H3.
What are the key properties of [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate?
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate has a molecular weight of 422.48 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate is sourced from PubChem (CID 177118503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).