1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid

C12H23NO3S — CID 79655921

IUPAC1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(SC(C)CCO)C1
InChIInChI=1S/C12H23NO3S/c1-3-13-12(11(15)16)6-4-10(8-12)17-9(2)5-7-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyIPFROWUOICHJGW-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.48
Rot. Bonds7

About 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid

1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79655921) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79655921
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCNC1(C(=O)O)CCC(SC(C)CCO)C1
InChIInChI=1S/C12H23NO3S/c1-3-13-12(11(15)16)6-4-10(8-12)17-9(2)5-7-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16)
InChIKeyIPFROWUOICHJGW-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

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Related Compounds

3-(4-hydroxybutan-2-ylsulfanyl)-1-(propan-2-ylamino)cyclohexane-1-carboxylic acid
CID 79635019
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carbonitrile
CID 79650156
3-cyclopentylsulfanyl-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79653885
1-amino-3-(4-hydroxybutan-2-ylsulfanyl)cyclohexane-1-carboxylic acid
CID 79635794
1-(ethylamino)-3-ethylsulfanylcyclohexane-1-carboxylic acid
CID 79638049
3-[cyclopropyl(2-methylpropyl)amino]-1-(ethylamino)cyclopentane-1-carboxylic acid
CID 79655731
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817
ethyl 3-butan-2-ylsulfanyl-1-(ethylamino)cyclohexane-1-carboxylate
CID 79637738
1-(ethylamino)-3-(3-methoxypropylsulfanyl)cyclopentane-1-carboxylic acid
CID 79656319
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188
1-(ethylamino)-3-[ethyl(propyl)amino]cyclopentane-1-carboxylic acid
CID 79654741
methyl 1-(ethylamino)-3-(3-methylbutylsulfanyl)cyclopentane-1-carboxylate
CID 107756300

Frequently Asked Questions

What is the IUPAC name of 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 79655921) is 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid is CCNC1(C(=O)O)CCC(SC(C)CCO)C1.
What is the InChIKey of 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is IPFROWUOICHJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-13-12(11(15)16)6-4-10(8-12)17-9(2)5-7-14/h9-10,13-14H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)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 1-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79655921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).