propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate

C18H25NO11S — CID 142436427

IUPACpropan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
SMILESCC(=O)OCOC(=O)N[C@@H](C(=O)OC(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H25NO11S/c1-9(2)28-14(21)13(19-15(22)27-8-26-11(4)20)18(5,6)31-17(24)25-7-12-10(3)29-16(23)30-12/h9,13H,7-8H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyXEHJCEUQXPPHHC-ZDUSSCGKSA-N
MW463.46 g/mol
LogP2.26
Rot. Bonds9

About propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate

propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate (PubChem CID 142436427) has the molecular formula C18H25NO11S and a molecular weight of 463.46 g/mol. Its IUPAC name is propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
PubChem CID142436427
Molecular FormulaC18H25NO11S
Molecular Weight463.46 g/mol
Exact Mass463.11
IUPAC Namepropan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
SMILESCC(=O)OCOC(=O)N[C@@H](C(=O)OC(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H25NO11S/c1-9(2)28-14(21)13(19-15(22)27-8-26-11(4)20)18(5,6)31-17(24)25-7-12-10(3)29-16(23)30-12/h9,13H,7-8H2,1-6H3,(H,19,22)/t13-/m0/s1
InChIKeyXEHJCEUQXPPHHC-ZDUSSCGKSA-N
XLogP2.26
TPSA160.58 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
CID 142436429
methyl (2S)-3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 126707925
3-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 135337985
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
propan-2-yl (2R)-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 142436245
2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
CID 142436120
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate
CID 142436216
[(2S)-3-(benzoyloxymethoxycarbonylsulfanyl)-3-methyl-1-oxo-1-propan-2-yloxybutan-2-yl]carbamoyloxymethyl benzoate;molecular hydrogen
CID 142436215
ethyl (2S)-2-acetamido-3-(acetyloxymethoxycarbonylsulfanyl)-3-methylbutanoate
CID 142436134
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-acetyloxy-2-methylpropanoate
CID 162724657
methyl (2R)-5-methyl-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanylmethyl]-4-oxohexanoate
CID 159299838

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate?
The IUPAC name of propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate (CID 142436427) is propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate.
What is the SMILES notation for propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate?
The canonical SMILES for propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate is CC(=O)OCOC(=O)N[C@@H](C(=O)OC(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate?
The InChIKey is XEHJCEUQXPPHHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25NO11S/c1-9(2)28-14(21)13(19-15(22)27-8-26-11(4)20)18(5,6)31-17(24)25-7-12-10(3)29-16(23)30-12/h9,13H,7-8H2,1-6H3,(H,19,22)/t13-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate?
propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate has a molecular weight of 463.46 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate is sourced from PubChem (CID 142436427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).