1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate

C16H22N2O6 — CID 168989814

IUPAC1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
SMILESCC(OC(=O)C(N)CO)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6/c1-9(18(3)10(2)24-16(21)12(17)7-19)15(20)11-4-5-13-14(6-11)23-8-22-13/h4-6,9-10,12,19H,7-8,17H2,1-3H3
InChIKeyVEJBEWRBPPZILZ-UHFFFAOYSA-N
MW338.36 g/mol
LogP0.13
Rot. Bonds7

About 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate

1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate (PubChem CID 168989814) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
PubChem CID168989814
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate
SMILESCC(OC(=O)C(N)CO)N(C)C(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H22N2O6/c1-9(18(3)10(2)24-16(21)12(17)7-19)15(20)11-4-5-13-14(6-11)23-8-22-13/h4-6,9-10,12,19H,7-8,17H2,1-3H3
InChIKeyVEJBEWRBPPZILZ-UHFFFAOYSA-N
XLogP0.13
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(2S)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-3-hydroxy-N-methylpropanamide
CID 177118532
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
2-amino-N-[1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl]-4-methylpentanamide
CID 177118480
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
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
methyl 3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoate
CID 82348774
CID 174080937
CID 174080937
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
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]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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate (CID 168989814) is 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate is CC(OC(=O)C(N)CO)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]-methylamino]ethyl 2-amino-3-hydroxypropanoate?
The InChIKey is VEJBEWRBPPZILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-9(18(3)10(2)24-16(21)12(17)7-19)15(20)11-4-5-13-14(6-11)23-8-22-13/h4-6,9-10,12,19H,7-8,17H2,1-3H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate?
1-[[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-methylamino]ethyl 2-amino-3-hydroxypropanoate has a molecular weight of 338.36 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 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]-methylamino]ethyl 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 168989814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).