2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid

C16H27NO6S2 — CID 89001347

IUPAC2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid
SMILESCC1OC(CC2(CNC(=O)OCCSSCC(=O)O)CCCCC2)O1
InChIInChI=1S/C16H27NO6S2/c1-12-22-14(23-12)9-16(5-3-2-4-6-16)11-17-15(20)21-7-8-24-25-10-13(18)19/h12,14H,2-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyIMALHNUUYRDNIU-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.24
Rot. Bonds10

About 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid

2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid (PubChem CID 89001347) has the molecular formula C16H27NO6S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid
PubChem CID89001347
Molecular FormulaC16H27NO6S2
Molecular Weight393.53 g/mol
Exact Mass393.13
IUPAC Name2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid
SMILESCC1OC(CC2(CNC(=O)OCCSSCC(=O)O)CCCCC2)O1
InChIInChI=1S/C16H27NO6S2/c1-12-22-14(23-12)9-16(5-3-2-4-6-16)11-17-15(20)21-7-8-24-25-10-13(18)19/h12,14H,2-11H2,1H3,(H,17,20)(H,18,19)
InChIKeyIMALHNUUYRDNIU-UHFFFAOYSA-N
XLogP3.24
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid with MolForge

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Related Compounds

methyl 2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]acetate
CID 58492937
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 58607975
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91438858
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
2-[2-[(1-propylcyclohexyl)methylcarbamoyloxy]ethyldisulfanyl]ethyl 4-(2-propylpentanoylamino)butanoate
CID 58493110
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
ethyl 2-[1-[[2-[2-[[(2S)-2-(2-oxopyrrolidin-1-yl)butanoyl]carbamoyloxy]ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
CID 58607757
ethyl 2-[1-[[2-[2-(pyridine-3-carbonylamino)ethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetate
CID 54588575
2-[2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104570312
3-(3-aminopropyldisulfanyl)propan-1-amine;tert-butyl N-[[1-[2-[3-[3-[[2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetyl]amino]propylsulfanylmethylsulfanyl]propylamino]-2-oxoethyl]cyclohexyl]methyl]carbamate;2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 158293198

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid?
The IUPAC name of 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid (CID 89001347) is 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid?
The canonical SMILES for 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid is CC1OC(CC2(CNC(=O)OCCSSCC(=O)O)CCCCC2)O1.
What is the InChIKey of 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid?
The InChIKey is IMALHNUUYRDNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6S2/c1-12-22-14(23-12)9-16(5-3-2-4-6-16)11-17-15(20)21-7-8-24-25-10-13(18)19/h12,14H,2-11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid?
2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid has a molecular weight of 393.53 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]acetic acid is sourced from PubChem (CID 89001347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).