methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate

C13H25NO4S2 — CID 63919881

IUPACmethyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSCCS(C)(=O)=O)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO4S2/c1-4-7-14-13(11-5-6-11,12(15)18-2)10-19-8-9-20(3,16)17/h11,14H,4-10H2,1-3H3
InChIKeyZUXPPZCSUAKOFQ-UHFFFAOYSA-N
MW323.48 g/mol
LogP1.09
Rot. Bonds10

About methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate

methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate (PubChem CID 63919881) has the molecular formula C13H25NO4S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
PubChem CID63919881
Molecular FormulaC13H25NO4S2
Molecular Weight323.48 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSCCS(C)(=O)=O)(C(=O)OC)C1CC1
InChIInChI=1S/C13H25NO4S2/c1-4-7-14-13(11-5-6-11,12(15)18-2)10-19-8-9-20(3,16)17/h11,14H,4-10H2,1-3H3
InChIKeyZUXPPZCSUAKOFQ-UHFFFAOYSA-N
XLogP1.09
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanamide
CID 63920473
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
2-cyclopropyl-2-(methylamino)-3-(2-methylsulfonylethylsulfanyl)propanamide
CID 63920078
ethyl 2-methyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63658515
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
methyl 2-cyclopropyl-2-(propylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63918602
methyl 2-cyclopropyl-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)propanoate
CID 63921650
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
methyl 2-cyclopropyl-3-(4-methoxypiperidin-1-yl)-2-(propylamino)propanoate
CID 63909725
ethyl 2-cyclopropyl-3-propan-2-ylsulfanyl-2-(propylamino)propanoate
CID 63921616
methyl 2-cyclopropyl-2-(ethylamino)-3-[2-(methylamino)-2-oxoethyl]sulfanylpropanoate
CID 114231919
methyl 2-cyclopropyl-3-[cyclopropylmethyl(ethyl)amino]-2-(propylamino)propanoate
CID 63956079

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate (CID 63919881) is methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSCCS(C)(=O)=O)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is ZUXPPZCSUAKOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S2/c1-4-7-14-13(11-5-6-11,12(15)18-2)10-19-8-9-20(3,16)17/h11,14H,4-10H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate?
methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 323.48 g/mol, XLogP of 1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate is sourced from PubChem (CID 63919881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).