methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C15H26N2O7S — CID 176910623

IUPACmethyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CS/C(=N\O)[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O7S/c1-14(2,3)24-13(19)16-9(12(18)21-6)8-25-11(17-20)10-7-22-15(4,5)23-10/h9-10,20H,7-8H2,1-6H3,(H,16,19)/b17-11-/t9-,10+/m0/s1
InChIKeyWKKXUHBVTMISKM-HCQLAPSDSA-N
MW378.45 g/mol
LogP1.73
Rot. Bonds5

About methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 176910623) has the molecular formula C15H26N2O7S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID176910623
Molecular FormulaC15H26N2O7S
Molecular Weight378.45 g/mol
Exact Mass378.15
IUPAC Namemethyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CS/C(=N\O)[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H26N2O7S/c1-14(2,3)24-13(19)16-9(12(18)21-6)8-25-11(17-20)10-7-22-15(4,5)23-10/h9-10,20H,7-8H2,1-6H3,(H,16,19)/b17-11-/t9-,10+/m0/s1
InChIKeyWKKXUHBVTMISKM-HCQLAPSDSA-N
XLogP1.73
TPSA115.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-methylpropan-2-yl)oxycarbonylsulfanyl]propanoate
CID 10830617
methyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 10989869
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-oxopropylsulfanyl)propanoate
CID 163409805
methyl (2S)-2-[[3-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 46203219
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
methyl (2R)-4-(3,3-dimethyloxiran-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59984526
methyl (2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87886689
methyl (4S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11438503
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
tert-butyl N-[1-[(4S)-2,2-dimethyl-1,3-dioxolane-4-carbonyl]piperidin-4-yl]carbamate
CID 58959909
methyl (2R)-3-(ethyldisulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 131735611
methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101265838

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 176910623) is methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CS/C(=N\O)[C@H]1COC(C)(C)O1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WKKXUHBVTMISKM-HCQLAPSDSA-N. The full InChI is InChI=1S/C15H26N2O7S/c1-14(2,3)24-13(19)16-9(12(18)21-6)8-25-11(17-20)10-7-22-15(4,5)23-10/h9-10,20H,7-8H2,1-6H3,(H,16,19)/b17-11-/t9-,10+/m0/s1.
What are the key properties of methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 378.45 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(Z)-C-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-hydroxycarbonimidoyl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 176910623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).