cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate

C23H35NO11S2 — CID 134483005

IUPACcyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC1CCCCC1
InChIInChI=1S/C23H35NO11S2/c1-5-17(25)31-13-33-21(29)36-12-16(19(27)35-15-10-8-7-9-11-15)24-20(28)23(3,4)37-22(30)34-14-32-18(26)6-2/h15-16H,5-14H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyYLSMSPYHTOSBCG-INIZCTEOSA-N
MW565.66 g/mol
LogP3.69
Rot. Bonds13

About cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate

cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate (PubChem CID 134483005) has the molecular formula C23H35NO11S2 and a molecular weight of 565.66 g/mol. Its IUPAC name is cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate.

Molecular Properties

Compound Namecyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
PubChem CID134483005
Molecular FormulaC23H35NO11S2
Molecular Weight565.66 g/mol
Exact Mass565.17
IUPAC Namecyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
SMILESCCC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC1CCCCC1
InChIInChI=1S/C23H35NO11S2/c1-5-17(25)31-13-33-21(29)36-12-16(19(27)35-15-10-8-7-9-11-15)24-20(28)23(3,4)37-22(30)34-14-32-18(26)6-2/h15-16H,5-14H2,1-4H3,(H,24,28)/t16-/m0/s1
InChIKeyYLSMSPYHTOSBCG-INIZCTEOSA-N
XLogP3.69
TPSA160.60 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 53.69
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(2R)-3-cyclohexyloxy-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-oxopropyl]sulfanylcarbonyloxymethyl 2,2-dimethylpropanoate
CID 134483199
cyclohexyl (2R)-3-(acetyloxymethoxycarbonylsulfanyl)-2-[(2-methyl-2-sulfanylpropanoyl)amino]propanoate
CID 134483191
propan-2-yl (2R)-5-methyl-4-oxo-5-(propanoyloxymethoxycarbonylsulfanyl)-2-(propanoyloxymethoxycarbonylsulfanylmethyl)hexanoate
CID 160634838
cyclohexyl (2R)-5-(acetyloxymethoxycarbonylsulfanyl)-5-methyl-4-oxo-2-(sulfanylmethyl)hexanoate
CID 158382350
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)-3-acetylsulfanyl-2-[[2-methyl-2-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]propanoic acid
CID 134483128
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
CID 89270420
CID 89270420
methyl (2R)-2-amino-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 142436470
(1-cyclopentyloxy-1-oxobutan-2-yl)carbamic acid
CID 141154761
cyclohexyl propanoate;dihydrochloride
CID 172803130
(2R)-2-[[2-(2,2-dimethylpropanoyloxymethoxycarbonylsulfanyl)-2-methylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 134483035

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The IUPAC name of cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate (CID 134483005) is cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate.
What is the SMILES notation for cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The canonical SMILES for cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate is CCC(=O)OCOC(=O)SC[C@H](NC(=O)C(C)(C)SC(=O)OCOC(=O)CC)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
The InChIKey is YLSMSPYHTOSBCG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H35NO11S2/c1-5-17(25)31-13-33-21(29)36-12-16(19(27)35-15-10-8-7-9-11-15)24-20(28)23(3,4)37-22(30)34-14-32-18(26)6-2/h15-16H,5-14H2,1-4H3,(H,24,28)/t16-/m0/s1.
What are the key properties of cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate?
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate has a molecular weight of 565.66 g/mol, XLogP of 3.69, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate is sourced from PubChem (CID 134483005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).