methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate

C12H21NO3S — CID 63915507

IUPACmethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)C(CSCCO)(NC1CC1)C1CC1
InChIInChI=1S/C12H21NO3S/c1-16-11(15)12(9-2-3-9,8-17-7-6-14)13-10-4-5-10/h9-10,13-14H,2-8H2,1H3
InChIKeyNISLNOLLWAMRHR-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.79
Rot. Bonds8

About methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate (PubChem CID 63915507) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
PubChem CID63915507
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
SMILESCOC(=O)C(CSCCO)(NC1CC1)C1CC1
InChIInChI=1S/C12H21NO3S/c1-16-11(15)12(9-2-3-9,8-17-7-6-14)13-10-4-5-10/h9-10,13-14H,2-8H2,1H3
InChIKeyNISLNOLLWAMRHR-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoic acid
CID 63915701
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(oxetan-3-ylsulfanyl)propanoate
CID 79327118
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63919975
2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
CID 107755623
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,3-dihydroxypropylsulfanyl)propanoate
CID 79670094
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(dipropylamino)propanoate
CID 63905808
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
CID 63921067

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate (CID 63915507) is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate is COC(=O)C(CSCCO)(NC1CC1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate?
The InChIKey is NISLNOLLWAMRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-16-11(15)12(9-2-3-9,8-17-7-6-14)13-10-4-5-10/h9-10,13-14H,2-8H2,1H3.
What are the key properties of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate?
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate has a molecular weight of 259.37 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate is sourced from PubChem (CID 63915507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).