3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

C14H27NO3S — CID 79635019

IUPAC3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(SC(C)CCO)C1
InChIInChI=1S/C14H27NO3S/c1-10(2)15-14(13(17)18)7-4-5-12(9-14)19-11(3)6-8-16/h10-12,15-16H,4-9H2,1-3H3,(H,17,18)
InChIKeyRNLBCYOQIHNNMJ-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.25
Rot. Bonds7

About 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid

3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 79635019) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
PubChem CID79635019
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCCC(SC(C)CCO)C1
InChIInChI=1S/C14H27NO3S/c1-10(2)15-14(13(17)18)7-4-5-12(9-14)19-11(3)6-8-16/h10-12,15-16H,4-9H2,1-3H3,(H,17,18)
InChIKeyRNLBCYOQIHNNMJ-UHFFFAOYSA-N
XLogP2.25
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
CID 79655921
1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 79635794
3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79656821
3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634839
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
3-cyclohexylsulfanylbutan-1-ol
CID 66139047
3-(2-fluorophenyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633596
3-[cyclopropyl(cyclopropylmethyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79633832
3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 106495654
3-(2,2-difluoroethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 82005503
ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 79637738
[3-butan-2-ylsulfanyl-1-(propan-2-ylamino)cyclopentyl]methanol
CID 79646598

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid (CID 79635019) is 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCCC(SC(C)CCO)C1.
What is the InChIKey of 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is RNLBCYOQIHNNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-10(2)15-14(13(17)18)7-4-5-12(9-14)19-11(3)6-8-16/h10-12,15-16H,4-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid?
3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 289.44 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79635019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).