[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate

C20H34N2O7S — CID 142436597

IUPAC[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESN[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C20H34N2O7S/c21-17(19(24)27-11-5-4-8-22-9-12-26-13-10-22)14-30-20(25)29-15-28-18(23)16-6-2-1-3-7-16/h16-17H,1-15,21H2/t17-/m0/s1
InChIKeyMNLDCBQTOPTGHG-KRWDZBQOSA-N
MW446.57 g/mol
LogP1.92
Rot. Bonds11

About [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate

[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate (PubChem CID 142436597) has the molecular formula C20H34N2O7S and a molecular weight of 446.57 g/mol. Its IUPAC name is [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
PubChem CID142436597
Molecular FormulaC20H34N2O7S
Molecular Weight446.57 g/mol
Exact Mass446.21
IUPAC Name[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
SMILESN[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)OCCCCN1CCOCC1
InChIInChI=1S/C20H34N2O7S/c21-17(19(24)27-11-5-4-8-22-9-12-26-13-10-22)14-30-20(25)29-15-28-18(23)16-6-2-1-3-7-16/h16-17H,1-15,21H2/t17-/m0/s1
InChIKeyMNLDCBQTOPTGHG-KRWDZBQOSA-N
XLogP1.92
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-morpholin-4-ylethyl cyclohexanecarboxylate
CID 21150298
3-morpholin-4-ylpropyl (2S)-2-amino-3-methyl-3-(propanoyloxymethoxycarbonylsulfanyl)butanoate
CID 142436615
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
4-morpholin-4-ylbut-2-ynyl cyclohexanecarboxylate
CID 11976488
[(2R)-2-acetamido-3-ethoxy-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate
CID 126705110
ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
2-morpholin-4-ylethyl piperidine-4-carboxylate;hydrochloride
CID 118522364
2-morpholin-4-ylethyl 1-ethylpiperidine-4-carboxylate
CID 118534909
N'-(3-morpholin-4-ylpropyl)cyclopentanecarboximidamide
CID 63175576
4-O-[2-[(E)-4-(4-morpholin-4-ylbutoxy)-4-oxobut-2-enoyl]oxy-3-piperidin-1-ylpropyl] 1-O-(4-morpholin-4-ylbutyl) (E)-but-2-enedioate
CID 122436307
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616
[(2R)-2-[(2-methyl-2-sulfanylpropanoyl)amino]-3-(2-morpholin-4-ylethoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl benzoate
CID 134483102

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The IUPAC name of [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate (CID 142436597) is [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate.
What is the SMILES notation for [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The canonical SMILES for [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate is N[C@@H](CSC(=O)OCOC(=O)C1CCCCC1)C(=O)OCCCCN1CCOCC1.
What is the InChIKey of [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
The InChIKey is MNLDCBQTOPTGHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N2O7S/c21-17(19(24)27-11-5-4-8-22-9-12-26-13-10-22)14-30-20(25)29-15-28-18(23)16-6-2-1-3-7-16/h16-17H,1-15,21H2/t17-/m0/s1.
What are the key properties of [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate?
[(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate has a molecular weight of 446.57 g/mol, XLogP of 1.92, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-amino-3-(4-morpholin-4-ylbutoxy)-3-oxopropyl]sulfanylcarbonyloxymethyl cyclohexanecarboxylate is sourced from PubChem (CID 142436597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).