3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid

C11H21NO3S — CID 79656085

IUPAC3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(SCC(C)CO)C1
InChIInChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-4-11(5-9,12-2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyZNDDYZJEQKFXGX-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.94
Rot. Bonds6

About 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid

3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid (PubChem CID 79656085) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
PubChem CID79656085
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(SCC(C)CO)C1
InChIInChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-4-11(5-9,12-2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15)
InChIKeyZNDDYZJEQKFXGX-UHFFFAOYSA-N
XLogP0.94
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107756199
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carbonitrile
CID 79649995
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79633506
3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79656821
3-cyclopentylsulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79654044
1-(ethylamino)-3-(3-hydroxy-2-methylpropyl)sulfanylcyclopentane-1-carbonitrile
CID 79649917
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79636028
1-amino-3-(2-methylpropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79654513
2-methyl-3-(1-oxaspiro[5.5]undecan-4-ylsulfanyl)propan-1-ol
CID 79902946
methyl 3-(2-methylbutylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 107756037
3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 106495654

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid (CID 79656085) is 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(SCC(C)CO)C1.
What is the InChIKey of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
The InChIKey is ZNDDYZJEQKFXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-8(6-13)7-16-9-3-4-11(5-9,12-2)10(14)15/h8-9,12-13H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid?
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid has a molecular weight of 247.36 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79656085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).