[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate

C16H25NO7S — CID 126705110

IUPAC[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESCCOC(=O)[C@H](CSC(=O)OCOC(=O)C1CCCCC1)NC(C)=O
InChIInChI=1S/C16H25NO7S/c1-3-22-15(20)13(17-11(2)18)9-25-16(21)24-10-23-14(19)12-7-5-4-6-8-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyZUUDIPVYZXRDOM-ZDUSSCGKSA-N
MW375.44 g/mol
LogP2.01
Rot. Bonds8

About [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate

[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate (PubChem CID 126705110) has the molecular formula C16H25NO7S and a molecular weight of 375.44 g/mol. Its IUPAC name is [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
PubChem CID126705110
Molecular FormulaC16H25NO7S
Molecular Weight375.44 g/mol
Exact Mass375.14
IUPAC Name[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESCCOC(=O)[C@H](CSC(=O)OCOC(=O)C1CCCCC1)NC(C)=O
InChIInChI=1S/C16H25NO7S/c1-3-22-15(20)13(17-11(2)18)9-25-16(21)24-10-23-14(19)12-7-5-4-6-8-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyZUUDIPVYZXRDOM-ZDUSSCGKSA-N
XLogP2.01
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-acetamido-3-acetylsulfanylpropanoate
CID 10263396
(2R)-2-acetamido-3-[(1R)-1-(cyclohexanecarbonyloxy)ethoxy]carbonylsulfanylpropanoic acid
CID 126705034
2-acetamido-3-(cyclohexanecarbonyloxymethoxycarbonylsulfanyl)-3-methylbutanoic acid
CID 129066228
ethyl (2R)-2-acetamido-3-propanoylsulfanylpropanoate
CID 57061371
ethyl (2R)-2-acetamido-3-[(2S)-2-amino-3-methylbutanoyl]sulfanylpropanoate;hydrochloride
CID 131734148
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl (2R)-2-acetamido-3-(2-piperidin-1-ylethylsulfanyl)propanoate
CID 154659212
(2S)-2-acetamido-3-(2-methylpropanoyloxymethoxycarbonylsulfanyl)propanoic acid
CID 126705122
2-(2-ethylpentanoyloxymethoxycarbonylsulfanyl)ethylcarbamoyloxymethyl cyclohexanecarboxylate
CID 142436112
ethyl (2R)-2-acetamido-3-(2-oxo-1,3-thiazolidine-4-carbonyl)sulfanylpropanoate
CID 118067296
cyclohexyl (2R)-2-[[2-methyl-2-(propanoyloxymethoxycarbonylsulfanyl)propanoyl]amino]-3-(propanoyloxymethoxycarbonylsulfanyl)propanoate
CID 134483005
3,6-dioxoheptan-2-ylsulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 157372433

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The IUPAC name of [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate (CID 126705110) is [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The canonical SMILES for [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate is CCOC(=O)[C@H](CSC(=O)OCOC(=O)C1CCCCC1)NC(C)=O.
What is the InChIKey of [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The InChIKey is ZUUDIPVYZXRDOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25NO7S/c1-3-22-15(20)13(17-11(2)18)9-25-16(21)24-10-23-14(19)12-7-5-4-6-8-12/h12-13H,3-10H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate has a molecular weight of 375.44 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 126705110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).