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

C14H27NO3S — CID 63921066

IUPACmethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSCCCOC)(C(=O)OC)C1CC1
InChIInChI=1S/C14H27NO3S/c1-4-8-15-14(12-6-7-12,13(16)18-3)11-19-10-5-9-17-2/h12,15H,4-11H2,1-3H3
InChIKeyBWQGHIPITCVEBB-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.08
Rot. Bonds11

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

methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate (PubChem CID 63921066) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
PubChem CID63921066
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Namemethyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate
SMILESCCCNC(CSCCCOC)(C(=O)OC)C1CC1
InChIInChI=1S/C14H27NO3S/c1-4-8-15-14(12-6-7-12,13(16)18-3)11-19-10-5-9-17-2/h12,15H,4-11H2,1-3H3
InChIKeyBWQGHIPITCVEBB-UHFFFAOYSA-N
XLogP2.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylsulfonylethylsulfanyl)-2-(propylamino)propanoate
CID 63919881
methyl 3-butylsulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63917639
methyl 2-cyclopropyl-2-(2-methoxyethylamino)butanoate
CID 64918055
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanoic acid
CID 63855971
ethyl 2-cyclopropyl-2-(ethylamino)-3-(2-methoxyethylsulfanyl)propanoate
CID 63915893
3-(3-methoxypropylsulfanyl)-2-methyl-2-(propylamino)propanamide
CID 63856340
methyl 2-cyclopropyl-2-(propylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63918602
methyl 3-[butyl(ethyl)amino]-2-cyclopropyl-2-(propylamino)propanoate
CID 63906340
methyl 2-cyclopropyl-3-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propylamino)propanoate
CID 115942540
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate (CID 63921066) is methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate is CCCNC(CSCCCOC)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate?
The InChIKey is BWQGHIPITCVEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-8-15-14(12-6-7-12,13(16)18-3)11-19-10-5-9-17-2/h12,15H,4-11H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate?
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(propylamino)propanoate has a molecular weight of 289.44 g/mol, XLogP of 2.08, 11 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-(propylamino)propanoate is sourced from PubChem (CID 63921066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).