methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate

C10H19NO2S — CID 66229340

IUPACmethyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate
SMILESCCC(N)CSC(C(=O)OC)C1CC1
InChIInChI=1S/C10H19NO2S/c1-3-8(11)6-14-9(7-4-5-7)10(12)13-2/h7-9H,3-6,11H2,1-2H3
InChIKeyXGDJDYVLILVIFU-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.41
Rot. Bonds6

About methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate

methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate (PubChem CID 66229340) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate.

Molecular Properties

Compound Namemethyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate
PubChem CID66229340
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate
SMILESCCC(N)CSC(C(=O)OC)C1CC1
InChIInChI=1S/C10H19NO2S/c1-3-8(11)6-14-9(7-4-5-7)10(12)13-2/h7-9H,3-6,11H2,1-2H3
InChIKeyXGDJDYVLILVIFU-UHFFFAOYSA-N
XLogP1.41
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-(1-cyclopropylpropylamino)propanoate
CID 64920130
methyl 3-amino-3-cyclopropylpropanoate;hydrochloride
CID 71755746
2-(2-aminobutylsulfanyl)-N-(3-methoxypropyl)propanamide
CID 66228707
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl 3-(2-aminobutylsulfanyl)prop-2-enoate
CID 79888783
methyl (2S)-2-amino-3,3-dicyclopropylpropanoate;hydrochloride
CID 168869066
methyl 2-chloro-2-cyclopropylacetate
CID 15659586
methyl 2-cyclobutyl-3-methylsulfanylpropanoate
CID 117245749
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
methyl 2-amino-2-(4-methylcyclohexyl)acetate
CID 64747912
2-cyclopropyl-2-(3-hydroxy-2-methylpropyl)sulfanylacetic acid
CID 66105276
bis(methyl (2S)-2-aminobutanoate);dihydrochloride
CID 174939060

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate?
The IUPAC name of methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate (CID 66229340) is methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate.
What is the SMILES notation for methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate?
The canonical SMILES for methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate is CCC(N)CSC(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate?
The InChIKey is XGDJDYVLILVIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-8(11)6-14-9(7-4-5-7)10(12)13-2/h7-9H,3-6,11H2,1-2H3.
What are the key properties of methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate?
methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate has a molecular weight of 217.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-aminobutylsulfanyl)-2-cyclopropylacetate is sourced from PubChem (CID 66229340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).