1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid

C10H19NO2S — CID 79634818

IUPAC1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)14-8-4-3-5-10(11,6-8)9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyRJNRHFFXUGDCND-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.85
Rot. Bonds3

About 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid

1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid (PubChem CID 79634818) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
PubChem CID79634818
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid
SMILESCC(C)SC1CCCC(N)(C(=O)O)C1
InChIInChI=1S/C10H19NO2S/c1-7(2)14-8-4-3-5-10(11,6-8)9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)
InChIKeyRJNRHFFXUGDCND-UHFFFAOYSA-N
XLogP1.85
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1R,2R)-1-amino-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 154707137
1-Amino-2-methyl-2-methylsulfanylcyclohexane-1-carboxylic acid
CID 20552391
2-Amino-2-cyclohexyl-2-methylsulfanylacetic acid
CID 56980859
2-Amino-2-cyclohexyl-4-methylsulfanylbutanoic acid
CID 140382207
(2S)-2-amino-2-(2-butylsulfanylethyl)hexanoic acid
CID 140408264
2-Amino-2-(2-methylsulfanylethyl)decanoic acid
CID 141247502
2-Amino-4-ethyl-2-(2-methylsulfanylethyl)hexanoic acid
CID 141774046
2,6-Diamino-2,6-bis(2-methylsulfanylethyl)heptanedioic acid
CID 144452345
2-Amino-2-(2-methylsulfanylethyl)hexanoic acid
CID 144733112
2-Amino-2-(2-methylsulfanylethyl)dodecanoic acid
CID 145653495
2-Amino-2-(1-methylsulfanylbutan-2-yl)octanoic acid
CID 145701788
(2S)-2-amino-2-(2-methylsulfanylethyl)octadecanoic acid
CID 151512340

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid (CID 79634818) is 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid is CC(C)SC1CCCC(N)(C(=O)O)C1.
What is the InChIKey of 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
The InChIKey is RJNRHFFXUGDCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-7(2)14-8-4-3-5-10(11,6-8)9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13).
What are the key properties of 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid?
1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid has a molecular weight of 217.33 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-propan-2-ylsulfanylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 79634818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).