2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid

C12H23NO3S — CID 106807263

IUPAC2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
SMILESCCC(CCCSCCO)(NC1CC1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-2-12(11(15)16,13-10-4-5-10)6-3-8-17-9-7-14/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyAROYEKVXVNCTEP-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.48
Rot. Bonds10

About 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid

2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid (PubChem CID 106807263) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
PubChem CID106807263
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid
SMILESCCC(CCCSCCO)(NC1CC1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-2-12(11(15)16,13-10-4-5-10)6-3-8-17-9-7-14/h10,13-14H,2-9H2,1H3,(H,15,16)
InChIKeyAROYEKVXVNCTEP-UHFFFAOYSA-N
XLogP1.48
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
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'}

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Related Compounds

2-(cyclopropylamino)-2-ethylbutanoic acid
CID 43754498
2-(cyclopropylamino)-2-ethyl-5-thiophen-2-ylsulfanylpentanoic acid
CID 106807269
2-(cyclopropylamino)-2-ethyl-5-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
CID 106807455
5-(cyclopentylmethoxy)-2-(cyclopropylamino)-2-ethylpentanoic acid
CID 106807115
2-(cyclopropylamino)-2-ethyl-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 106805763
2-(cyclopropylamino)-5-[cyclopropyl(cyclopropylmethyl)amino]-2-ethylpentanoic acid
CID 106806318
2-(cyclopropylamino)-2-ethyl-5-[3-methoxypropyl(methyl)amino]pentanoic acid
CID 106806182
2-ethyl-2-(ethylamino)-5-propylsulfanylpentanoic acid
CID 106807288
2-(cyclopropylamino)-2-ethyl-5-(4-methylazepan-1-yl)pentanoic acid
CID 106806245
2-(cyclopropylamino)-5-(2,2-dimethylmorpholin-4-yl)-2-ethylpentanoic acid
CID 106805862
2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 63915701
2-(cyclopropylamino)-2-ethyl-5-(2-propan-2-ylimidazol-1-yl)pentanoic acid
CID 106806565

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid (CID 106807263) is 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid is CCC(CCCSCCO)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid?
The InChIKey is AROYEKVXVNCTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-2-12(11(15)16,13-10-4-5-10)6-3-8-17-9-7-14/h10,13-14H,2-9H2,1H3,(H,15,16).
What are the key properties of 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid?
2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-ethyl-5-(2-hydroxyethylsulfanyl)pentanoic acid is sourced from PubChem (CID 106807263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).