3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

C12H23NO3S — CID 79656821

IUPAC3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(SCCCO)C1
InChIInChI=1S/C12H23NO3S/c1-9(2)13-12(11(15)16)5-4-10(8-12)17-7-3-6-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyMYJZPNLZNUNYKP-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.48
Rot. Bonds7

About 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid

3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (PubChem CID 79656821) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
PubChem CID79656821
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)NC1(C(=O)O)CCC(SCCCO)C1
InChIInChI=1S/C12H23NO3S/c1-9(2)13-12(11(15)16)5-4-10(8-12)17-7-3-6-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyMYJZPNLZNUNYKP-UHFFFAOYSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(oxolan-2-ylmethylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 106495654
3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
1-(methylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylic acid
CID 107756199
ethyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclopentane-1-carboxylate
CID 79656004
3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(methylamino)cyclopentane-1-carboxylic acid
CID 79656085
methyl 1-(ethylamino)-3-(3-hydroxypropylsulfanyl)cyclohexane-1-carboxylate
CID 79635796
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
3-[ethyl(propyl)amino]-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79654965
ethyl 3-(3-hydroxy-2-methylpropyl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylate
CID 79656246
3-(1-methylpyrazol-4-yl)sulfanyl-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79653952
3-(4-cyclopropylpiperazin-1-yl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid
CID 79647686
3-(3-methylcyclohexyl)sulfanyl-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79634839

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid (CID 79656821) is 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is CC(C)NC1(C(=O)O)CCC(SCCCO)C1.
What is the InChIKey of 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
The InChIKey is MYJZPNLZNUNYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-9(2)13-12(11(15)16)5-4-10(8-12)17-7-3-6-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid?
3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid has a molecular weight of 261.39 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropylsulfanyl)-1-(propan-2-ylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79656821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).