2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate

C10H19N2O6S- — CID 167202325

IUPAC2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate
SMILESCOC(=O)C(N)N(CCS(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-10(2,3)18-9(14)12(5-6-19(15)16)7(11)8(13)17-4/h7H,5-6,11H2,1-4H3,(H,15,16)/p-1
InChIKeyJECPJINSIKYASV-UHFFFAOYSA-M
MW295.34 g/mol
LogP-0.44
Rot. Bonds5

About 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate

2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate (PubChem CID 167202325) has the molecular formula C10H19N2O6S- and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate.

Molecular Properties

Compound Name2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate
PubChem CID167202325
Molecular FormulaC10H19N2O6S-
Molecular Weight295.34 g/mol
Exact Mass295.10
IUPAC Name2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate
SMILESCOC(=O)C(N)N(CCS(=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C10H20N2O6S/c1-10(2,3)18-9(14)12(5-6-19(15)16)7(11)8(13)17-4/h7H,5-6,11H2,1-4H3,(H,15,16)/p-1
InChIKeyJECPJINSIKYASV-UHFFFAOYSA-M
XLogP-0.44
TPSA121.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139916802
methyl (2S)-2-[2-cyanoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 91978648
methyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoate
CID 139916813
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
CID 141040791
tert-butyl 3-[1-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 174810655
3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1-sulfinate
CID 134183090
methyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-formylpentanoate
CID 88577515
2-[carbamoyl(sulfinato)carbamoyl]oxy-2-methylpropane
CID 91488525
methyl 2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-hydroxypropanoate
CID 166732577
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
methyl 4-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 89026168
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]-N-propylcarbamate
CID 89116741

Frequently Asked Questions

What is the IUPAC name of 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate?
The IUPAC name of 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate (CID 167202325) is 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate.
What is the SMILES notation for 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate?
The canonical SMILES for 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate is COC(=O)C(N)N(CCS(=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate?
The InChIKey is JECPJINSIKYASV-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H20N2O6S/c1-10(2,3)18-9(14)12(5-6-19(15)16)7(11)8(13)17-4/h7H,5-6,11H2,1-4H3,(H,15,16)/p-1.
What are the key properties of 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate?
2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate has a molecular weight of 295.34 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-amino-2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethanesulfinate is sourced from PubChem (CID 167202325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).