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

C18H25NO11S — CID 142436429

IUPACmethyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NC(=O)OCOC(=O)C(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H25NO11S/c1-9(2)13(20)27-8-28-15(22)19-12(14(21)25-6)18(4,5)31-17(24)26-7-11-10(3)29-16(23)30-11/h9,12H,7-8H2,1-6H3,(H,19,22)/t12-/m0/s1
InChIKeySYEFXCFTYIBOKT-LBPRGKRZSA-N
MW463.46 g/mol
LogP2.11
Rot. Bonds9

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

methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate (PubChem CID 142436429) has the molecular formula C18H25NO11S and a molecular weight of 463.46 g/mol. Its IUPAC name is methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
PubChem CID142436429
Molecular FormulaC18H25NO11S
Molecular Weight463.46 g/mol
Exact Mass463.11
IUPAC Namemethyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate
SMILESCOC(=O)[C@H](NC(=O)OCOC(=O)C(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C
InChIInChI=1S/C18H25NO11S/c1-9(2)13(20)27-8-28-15(22)19-12(14(21)25-6)18(4,5)31-17(24)26-7-11-10(3)29-16(23)30-11/h9,12H,7-8H2,1-6H3,(H,19,22)/t12-/m0/s1
InChIKeySYEFXCFTYIBOKT-LBPRGKRZSA-N
XLogP2.11
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 ≤ 52.11
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-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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl (2S)-2-acetamido-3-methyl-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436546
propan-2-yl (2S)-2-(acetyloxymethoxycarbonylamino)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoate
CID 142436427
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
(2S)-2-acetamido-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]butanoic acid
CID 142436501
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
methyl (5-methyl-2-oxo-1,3-dioxol-4-yl)methyl carbonate
CID 164575426
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
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl N-methylcarbamate
CID 70670865
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2-dimethylpropanoate;1-(2-methylpropanoyloxy)ethyl 2,2-dimethylpropanoate
CID 158254981
2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]ethylcarbamoyloxymethyl acetate;molecular hydrogen
CID 142436120
(5-methyl-2-oxo-1,3-dioxol-4-yl)methyl 2-aminoethylsulfanylformate;hydrochloride
CID 129046033

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate?
The IUPAC name of methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate (CID 142436429) is methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate is COC(=O)[C@H](NC(=O)OCOC(=O)C(C)C)C(C)(C)SC(=O)OCc1oc(=O)oc1C.
What is the InChIKey of methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate?
The InChIKey is SYEFXCFTYIBOKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H25NO11S/c1-9(2)13(20)27-8-28-15(22)19-12(14(21)25-6)18(4,5)31-17(24)26-7-11-10(3)29-16(23)30-11/h9,12H,7-8H2,1-6H3,(H,19,22)/t12-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate?
methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate has a molecular weight of 463.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]-2-(2-methylpropanoyloxymethoxycarbonylamino)butanoate is sourced from PubChem (CID 142436429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).