ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate

C16H22N2O8S — CID 18337588

IUPACethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OC)N(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C16H22N2O8S/c1-4-24-15(19)12(8-17-16(20)23-2)18(27(3,21)22)9-11-5-6-13-14(7-11)26-10-25-13/h5-7,12H,4,8-10H2,1-3H3,(H,17,20)
InChIKeyIZKKWPYSBRNDKL-UHFFFAOYSA-N
MW402.43 g/mol
LogP0.46
Rot. Bonds8

About ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate

ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate (PubChem CID 18337588) has the molecular formula C16H22N2O8S and a molecular weight of 402.43 g/mol. Its IUPAC name is ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate
PubChem CID18337588
Molecular FormulaC16H22N2O8S
Molecular Weight402.43 g/mol
Exact Mass402.11
IUPAC Nameethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate
SMILESCCOC(=O)C(CNC(=O)OC)N(Cc1ccc2c(c1)OCO2)S(C)(=O)=O
InChIInChI=1S/C16H22N2O8S/c1-4-24-15(19)12(8-17-16(20)23-2)18(27(3,21)22)9-11-5-6-13-14(7-11)26-10-25-13/h5-7,12H,4,8-10H2,1-3H3,(H,17,20)
InChIKeyIZKKWPYSBRNDKL-UHFFFAOYSA-N
XLogP0.46
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (2S)-2-(1,3-benzodioxol-5-ylmethylamino)propanoate
CID 94214206
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(propan-2-yl)amino]acetamide
CID 113147680
ethyl 2-(1,3-benzodioxol-5-ylmethylamino)butanoate
CID 64668381
ethyl N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349297
N-[2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]ethyl]-2-ethylbutanamide
CID 113067211
ethyl 2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]acetate
CID 167724083
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082
ethyl 2-[1,3-benzodioxol-5-ylmethyl(cyclopropyl)amino]acetate
CID 62027413
N-[(2R)-2-[1,3-benzodioxol-5-ylmethyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]-3-(hydroxyamino)-3-oxopropyl]benzamide
CID 10209606
4-amino-N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-methoxybutanamide;hydrochloride
CID 120587229
N-(1,3-benzodioxol-5-ylmethyl)-2-(ethylamino)-N-methylacetamide
CID 60685568
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylethanesulfonamide
CID 61361658

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate?
The IUPAC name of ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate (CID 18337588) is ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate.
What is the SMILES notation for ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate?
The canonical SMILES for ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate is CCOC(=O)C(CNC(=O)OC)N(Cc1ccc2c(c1)OCO2)S(C)(=O)=O.
What is the InChIKey of ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate?
The InChIKey is IZKKWPYSBRNDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O8S/c1-4-24-15(19)12(8-17-16(20)23-2)18(27(3,21)22)9-11-5-6-13-14(7-11)26-10-25-13/h5-7,12H,4,8-10H2,1-3H3,(H,17,20).
What are the key properties of ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate?
ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate has a molecular weight of 402.43 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1,3-benzodioxol-5-ylmethyl(methylsulfonyl)amino]-3-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 18337588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).