3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

C19H27NO4S2 — CID 166422320

IUPAC3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1ccccc1C1(C(=O)NCCSSCCC(=O)O)CCCCC1
InChIInChI=1S/C19H27NO4S2/c1-24-16-8-4-3-7-15(16)19(10-5-2-6-11-19)18(23)20-12-14-26-25-13-9-17(21)22/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,23)(H,21,22)
InChIKeyZVNMRNTUVBYLJG-UHFFFAOYSA-N
MW397.56 g/mol
LogP3.87
Rot. Bonds10

About 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422320) has the molecular formula C19H27NO4S2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422320
Molecular FormulaC19H27NO4S2
Molecular Weight397.56 g/mol
Exact Mass397.14
IUPAC Name3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOc1ccccc1C1(C(=O)NCCSSCCC(=O)O)CCCCC1
InChIInChI=1S/C19H27NO4S2/c1-24-16-8-4-3-7-15(16)19(10-5-2-6-11-19)18(23)20-12-14-26-25-13-9-17(21)22/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,23)(H,21,22)
InChIKeyZVNMRNTUVBYLJG-UHFFFAOYSA-N
XLogP3.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2-methoxyphenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 110466088
2-[[1-(2-methoxyphenyl)cyclopentanecarbonyl]amino]acetic acid
CID 110466240
3-[2-[[1-(2-fluorophenyl)cyclopropanecarbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166425168
N-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 110438073
1-(2-methoxyphenyl)cyclohexane-1-carbohydrazide
CID 116844537
N-[2-(4-fluorophenyl)ethyl]-1-(2-methoxyphenyl)cyclobutane-1-carboxamide
CID 110438088
1-(2-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23151680
N-[2-(cyclohexen-1-yl)ethyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 30945125
N-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 110437951
1-(2-methoxyphenyl)-N-prop-2-enylcyclobutane-1-carboxamide
CID 110486813
3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422421
N-[2-(2-methoxyphenoxy)ethyl]-1-phenylcyclopentane-1-carboxamide
CID 100551991

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166422320) is 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is COc1ccccc1C1(C(=O)NCCSSCCC(=O)O)CCCCC1.
What is the InChIKey of 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is ZVNMRNTUVBYLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S2/c1-24-16-8-4-3-7-15(16)19(10-5-2-6-11-19)18(23)20-12-14-26-25-13-9-17(21)22/h3-4,7-8H,2,5-6,9-14H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 397.56 g/mol, XLogP of 3.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-methoxyphenyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).