methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate

C12H23NO2S — CID 63917639

IUPACmethyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
SMILESCCCCSCC(NC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H23NO2S/c1-4-5-8-16-9-12(13-2,10-6-7-10)11(14)15-3/h10,13H,4-9H2,1-3H3
InChIKeyBKIDOEARCVCXQO-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.06
Rot. Bonds8

About methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate

methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate (PubChem CID 63917639) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
PubChem CID63917639
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
SMILESCCCCSCC(NC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H23NO2S/c1-4-5-8-16-9-12(13-2,10-6-7-10)11(14)15-3/h10,13H,4-9H2,1-3H3
InChIKeyBKIDOEARCVCXQO-UHFFFAOYSA-N
XLogP2.06
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
CID 63921067
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
2-cyclopropyl-2-(methylamino)-3-pentylsulfanylpropanamide
CID 107755622
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
3-butylsulfanyl-2-cyclopropyl-2-(ethylamino)propanamide
CID 63918024
2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanamide
CID 66128112
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
2-cyclopropyl-2-(cyclopropylamino)-3-pentylsulfanylpropanoic acid
CID 107755623
methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63919881
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885

Frequently Asked Questions

What is the IUPAC name of methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The IUPAC name of methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate (CID 63917639) is methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate is CCCCSCC(NC)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The InChIKey is BKIDOEARCVCXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-4-5-8-16-9-12(13-2,10-6-7-10)11(14)15-3/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate has a molecular weight of 245.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate is sourced from PubChem (CID 63917639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).