methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C18H32N2O8S2 — CID 546490

IUPACmethyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSSCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(23)19-11(13(21)25-7)9-29-30-10-12(14(22)26-8)20-16(24)28-18(4,5)6/h11-12H,9-10H2,1-8H3,(H,19,23)(H,20,24)
InChIKeyYYJNNBRJCNKRNJ-UHFFFAOYSA-N
MW468.59 g/mol
LogP2.50
Rot. Bonds9

About methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 546490) has the molecular formula C18H32N2O8S2 and a molecular weight of 468.59 g/mol. Its IUPAC name is methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID546490
Molecular FormulaC18H32N2O8S2
Molecular Weight468.59 g/mol
Exact Mass468.16
IUPAC Namemethyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(CSSCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(23)19-11(13(21)25-7)9-29-30-10-12(14(22)26-8)20-16(24)28-18(4,5)6/h11-12H,9-10H2,1-8H3,(H,19,23)(H,20,24)
InChIKeyYYJNNBRJCNKRNJ-UHFFFAOYSA-N
XLogP2.50
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 546490) is methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CSSCC(NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YYJNNBRJCNKRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O8S2/c1-17(2,3)27-15(23)19-11(13(21)25-7)9-29-30-10-12(14(22)26-8)20-16(24)28-18(4,5)6/h11-12H,9-10H2,1-8H3,(H,19,23)(H,20,24).
What are the key properties of methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 468.59 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 546490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).