1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate

C18H23N3O8 — CID 168990088

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
SMILESCC(OC(=O)C(N)CC(N)=O)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O8/c1-9(16(23)11-4-5-13-14(6-11)27-8-26-13)21(3)18(25)29-10(2)28-17(24)12(19)7-15(20)22/h4-6,9-10,12H,7-8,19H2,1-3H3,(H2,20,22)
InChIKeyKJTFOPLBFNMJQB-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.15
Rot. Bonds8

About 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate (PubChem CID 168990088) has the molecular formula C18H23N3O8 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
PubChem CID168990088
Molecular FormulaC18H23N3O8
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate
SMILESCC(OC(=O)C(N)CC(N)=O)OC(=O)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H23N3O8/c1-9(16(23)11-4-5-13-14(6-11)27-8-26-13)21(3)18(25)29-10(2)28-17(24)12(19)7-15(20)22/h4-6,9-10,12H,7-8,19H2,1-3H3,(H2,20,22)
InChIKeyKJTFOPLBFNMJQB-UHFFFAOYSA-N
XLogP0.15
TPSA160.48 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-amino-3,4-dimethylpentanoate
CID 177118494
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-methylsulfanylethyl carbonate
CID 168989915
(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2-(4-methylpiperazin-1-yl)acetate
CID 168989771
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
2-amino-N-[[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]amino]methyl]butanediamide
CID 168990016
2-cyclopropyloxyethyl N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylcarbamate
CID 168990157
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
CID 168989814
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 ethyl carbonate
CID 168989882
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
CID 166468376
[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxy-2-methylpropan-2-yl] 2-amino-3-methylbutanoate
CID 177118503

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate (CID 168990088) is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate is CC(OC(=O)C(N)CC(N)=O)OC(=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]oxyethyl 2,4-diamino-4-oxobutanoate?
The InChIKey is KJTFOPLBFNMJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8/c1-9(16(23)11-4-5-13-14(6-11)27-8-26-13)21(3)18(25)29-10(2)28-17(24)12(19)7-15(20)22/h4-6,9-10,12H,7-8,19H2,1-3H3,(H2,20,22).
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate?
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate has a molecular weight of 409.40 g/mol, XLogP of 0.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylcarbamoyl]oxyethyl 2,4-diamino-4-oxobutanoate is sourced from PubChem (CID 168990088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).