cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate

C17H27NO7S2 — CID 134483191

IUPACcyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
SMILESCC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OC1CCCCC1
InChIInChI=1S/C17H27NO7S2/c1-11(19)23-10-24-16(22)27-9-13(18-15(21)17(2,3)26)14(20)25-12-7-5-4-6-8-12/h12-13,26H,4-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyGGZREMBDTFFXTR-ZDUSSCGKSA-N
MW421.54 g/mol
LogP2.45
Rot. Bonds8

About cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate

cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate (PubChem CID 134483191) has the molecular formula C17H27NO7S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
PubChem CID134483191
Molecular FormulaC17H27NO7S2
Molecular Weight421.54 g/mol
Exact Mass421.12
IUPAC Namecyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
SMILESCC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OC1CCCCC1
InChIInChI=1S/C17H27NO7S2/c1-11(19)23-10-24-16(22)27-9-13(18-15(21)17(2,3)26)14(20)25-12-7-5-4-6-8-12/h12-13,26H,4-10H2,1-3H3,(H,18,21)/t13-/m0/s1
InChIKeyGGZREMBDTFFXTR-ZDUSSCGKSA-N
XLogP2.45
TPSA108.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
CID 134483199
cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382350
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-oxo-3-phenylmethoxypropyl]sulfanylcarbonyloxymethyl 2-methylpropanoate
CID 134482987
cyclohexylmethyl (2R)-2-[[2-methyl-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoyl]amino]-3-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylsulfanyl]propanoate
CID 134483093
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102
cyclohexyl (2R)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87223141
(2R)-2-(acetyloxymethoxycarbonylamino)-3-(acetyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(benzoyloxymethoxycarbonylamino)-3-(benzoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(cyclohexanecarbonyloxymethoxycarbonylamino)-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)-3-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid;(2R)-2-(2-methylpropanoyloxymethoxycarbonylamino)-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 157432691
cyclobutyloxycarbonyloxymethyl acetate
CID 70141824
CID 89270420
CID 89270420
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate?
The IUPAC name of cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate (CID 134483191) is cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate.
What is the SMILES notation for cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate?
The canonical SMILES for cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate is CC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)S)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate?
The InChIKey is GGZREMBDTFFXTR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H27NO7S2/c1-11(19)23-10-24-16(22)27-9-13(18-15(21)17(2,3)26)14(20)25-12-7-5-4-6-8-12/h12-13,26H,4-10H2,1-3H3,(H,18,21)/t13-/m0/s1.
What are the key properties of cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate?
cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate has a molecular weight of 421.54 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate is sourced from PubChem (CID 134483191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).