1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid

C11H21NO3S — CID 79635496

IUPAC1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCOCCCSC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-15-6-3-7-16-9-4-2-5-11(12,8-9)10(13)14/h9H,2-8,12H2,1H3,(H,13,14)
InChIKeyGYPZXAQBKXXLGV-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.48
Rot. Bonds6

About 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid

1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 79635496) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID79635496
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCOCCCSC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-15-6-3-7-16-9-4-2-5-11(12,8-9)10(13)14/h9H,2-8,12H2,1H3,(H,13,14)
InChIKeyGYPZXAQBKXXLGV-UHFFFAOYSA-N
XLogP1.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid (CID 79635496) is 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid is COCCCSC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is GYPZXAQBKXXLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-15-6-3-7-16-9-4-2-5-11(12,8-9)10(13)14/h9H,2-8,12H2,1H3,(H,13,14).
What are the key properties of 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid?
1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 247.36 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methoxypropylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).