1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid

C11H21NO3S — CID 79633650

IUPAC1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC(CO)CSC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-2-4-11(12,5-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15)
InChIKeyYWKQZAZYWIPYAH-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.07
Rot. Bonds5

About 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid

1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid (PubChem CID 79633650) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid
PubChem CID79633650
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid
SMILESCC(CO)CSC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-2-4-11(12,5-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15)
InChIKeyYWKQZAZYWIPYAH-UHFFFAOYSA-N
XLogP1.07
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid (CID 79633650) is 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid is CC(CO)CSC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid?
The InChIKey is YWKQZAZYWIPYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-2-4-11(12,5-9)10(14)15/h8-9,13H,2-7,12H2,1H3,(H,14,15).
What are the key properties of 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid?
1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid has a molecular weight of 247.36 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-hydroxy-2-methylpropyl)sulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79633650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).