1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate

C17H24N2O7 — CID 166468376

IUPAC1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
SMILESCC(OC(=O)C(N)CO)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O7/c1-10(6-12-4-5-14-15(7-12)24-9-23-14)19(3)17(22)26-11(2)25-16(21)13(18)8-20/h4-5,7,10-11,13,20H,6,8-9,18H2,1-3H3
InChIKeyGVKXVSDLKRLBFC-UHFFFAOYSA-N
MW368.39 g/mol
LogP0.62
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate

1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate (PubChem CID 166468376) has the molecular formula C17H24N2O7 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
PubChem CID166468376
Molecular FormulaC17H24N2O7
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate
SMILESCC(OC(=O)C(N)CO)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N2O7/c1-10(6-12-4-5-14-15(7-12)24-9-23-14)19(3)17(22)26-11(2)25-16(21)13(18)8-20/h4-5,7,10-11,13,20H,6,8-9,18H2,1-3H3
InChIKeyGVKXVSDLKRLBFC-UHFFFAOYSA-N
XLogP0.62
TPSA120.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 50.62
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

1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-methylsulfonylethyl carbonate
CID 166468318
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylbutanamide
CID 170289986
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N,4-dimethylpentanamide
CID 169286663
2-amino-N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 74694907
(2S)-2-amino-N-[(2R)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methyl-4-methylsulfanylbutanamide
CID 40543883
[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 166468611
(3S)-3-amino-4-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylamino]-4-oxobutanoic acid
CID 167310185
2-morpholin-4-ylethyl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468394
N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-3-hydroxy-N-methylpropanamide
CID 166468308
5-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxypentanoic acid
CID 166468658
oxolan-3-yl N-[1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468674
2-(4-methylpiperazin-1-yl)ethyl N-[(2S)-1-(1,3-benzodioxol-5-yl)propan-2-yl]-N-methylcarbamate
CID 166468367

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate (CID 166468376) is 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate is CC(OC(=O)C(N)CO)OC(=O)N(C)C(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate?
The InChIKey is GVKXVSDLKRLBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7/c1-10(6-12-4-5-14-15(7-12)24-9-23-14)19(3)17(22)26-11(2)25-16(21)13(18)8-20/h4-5,7,10-11,13,20H,6,8-9,18H2,1-3H3.
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate?
1-[1-(1,3-benzodioxol-5-yl)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate has a molecular weight of 368.39 g/mol, XLogP of 0.62, 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)propan-2-yl-methylcarbamoyl]oxyethyl 2-amino-3-hydroxypropanoate is sourced from PubChem (CID 166468376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).