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

C12H23NO3S — CID 63921067

IUPACmethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
SMILESCNC(CSCCCOC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H23NO3S/c1-13-12(10-5-6-10,11(14)16-3)9-17-8-4-7-15-2/h10,13H,4-9H2,1-3H3
InChIKeyHTZAGDQDAIESAT-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.30
Rot. Bonds9

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

methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate (PubChem CID 63921067) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
PubChem CID63921067
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
SMILESCNC(CSCCCOC)(C(=O)OC)C1CC1
InChIInChI=1S/C12H23NO3S/c1-13-12(10-5-6-10,11(14)16-3)9-17-8-4-7-15-2/h10,13H,4-9H2,1-3H3
InChIKeyHTZAGDQDAIESAT-UHFFFAOYSA-N
XLogP1.30
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
CID 63921066
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propan-1-ol
CID 64807175
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanamide
CID 66128112
2-cyclopropyl-2-(methylamino)-3-pentylsulfanylpropanamide
CID 107755622
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
2-cyclopropyl-2-(cyclopropylamino)-3-(2-methoxyethylsulfanyl)propanoic acid
CID 63915892
ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate (CID 63921067) is methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate is CNC(CSCCCOC)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate?
The InChIKey is HTZAGDQDAIESAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-13-12(10-5-6-10,11(14)16-3)9-17-8-4-7-15-2/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate?
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate has a molecular weight of 261.39 g/mol, XLogP of 1.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate is sourced from PubChem (CID 63921067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).