methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate

C19H27N3O7S — CID 57212022

IUPACmethyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
SMILESCOC(=O)CN(NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O7S/c1-19(2,3)29-18(25)20-13(10-30-5)17(24)21-22(9-16(23)26-4)12-6-7-14-15(8-12)28-11-27-14/h6-8,13H,9-11H2,1-5H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyXJOONGSDYFWYGW-ZDUSSCGKSA-N
MW441.51 g/mol
LogP1.68
Rot. Bonds8

About methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate

methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate (PubChem CID 57212022) has the molecular formula C19H27N3O7S and a molecular weight of 441.51 g/mol. Its IUPAC name is methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
PubChem CID57212022
Molecular FormulaC19H27N3O7S
Molecular Weight441.51 g/mol
Exact Mass441.16
IUPAC Namemethyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate
SMILESCOC(=O)CN(NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H27N3O7S/c1-19(2,3)29-18(25)20-13(10-30-5)17(24)21-22(9-16(23)26-4)12-6-7-14-15(8-12)28-11-27-14/h6-8,13H,9-11H2,1-5H3,(H,20,25)(H,21,24)/t13-/m0/s1
InChIKeyXJOONGSDYFWYGW-ZDUSSCGKSA-N
XLogP1.68
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate?
The IUPAC name of methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate (CID 57212022) is methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate.
What is the SMILES notation for methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate?
The canonical SMILES for methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate is COC(=O)CN(NC(=O)[C@H](CSC)NC(=O)OC(C)(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate?
The InChIKey is XJOONGSDYFWYGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O7S/c1-19(2,3)29-18(25)20-13(10-30-5)17(24)21-22(9-16(23)26-4)12-6-7-14-15(8-12)28-11-27-14/h6-8,13H,9-11H2,1-5H3,(H,20,25)(H,21,24)/t13-/m0/s1.
What are the key properties of methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate?
methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate has a molecular weight of 441.51 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1,3-benzodioxol-5-yl-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-methylsulfanylpropanoyl]amino]amino]acetate is sourced from PubChem (CID 57212022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).