propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate

C21H32O11S2 — CID 160634838

IUPACpropan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC(C)C
InChIInChI=1S/C21H32O11S2/c1-7-16(23)28-11-30-19(26)33-10-14(18(25)32-13(3)4)9-15(22)21(5,6)34-20(27)31-12-29-17(24)8-2/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyQMAKCQQHBKIHPN-AWEZNQCLSA-N
MW524.61 g/mol
LogP3.85
Rot. Bonds14

About propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate

propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate (PubChem CID 160634838) has the molecular formula C21H32O11S2 and a molecular weight of 524.61 g/mol. Its IUPAC name is propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate.

Molecular Properties

Compound Namepropan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
PubChem CID160634838
Molecular FormulaC21H32O11S2
Molecular Weight524.61 g/mol
Exact Mass524.14
IUPAC Namepropan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC(C)C
InChIInChI=1S/C21H32O11S2/c1-7-16(23)28-11-30-19(26)33-10-14(18(25)32-13(3)4)9-15(22)21(5,6)34-20(27)31-12-29-17(24)8-2/h13-14H,7-12H2,1-6H3/t14-/m0/s1
InChIKeyQMAKCQQHBKIHPN-AWEZNQCLSA-N
XLogP3.85
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl propanoate
CID 159855362
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
ethyl (2R)-5-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanylmethyl)-4-oxo-5-sulfanylhexanoate
CID 158711526
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
ethyl (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 159299839
methyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382344
[(2R)-2-acetyl-5-methyl-4-oxo-5-sulfanylhexyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 159855363
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
cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382350
phenyl (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 158369844
2-acetamido-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoic acid
CID 129066230
[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
CID 134483199

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate?
The IUPAC name of propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate (CID 160634838) is propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate.
What is the SMILES notation for propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate?
The canonical SMILES for propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate is CCC(=O)OCOC(=O)SC[C@H](CC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate?
The InChIKey is QMAKCQQHBKIHPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H32O11S2/c1-7-16(23)28-11-30-19(26)33-10-14(18(25)32-13(3)4)9-15(22)21(5,6)34-20(27)31-12-29-17(24)8-2/h13-14H,7-12H2,1-6H3/t14-/m0/s1.
What are the key properties of propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate?
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate has a molecular weight of 524.61 g/mol, XLogP of 3.85, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate is sourced from PubChem (CID 160634838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).