methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate

C12H23NO3S — CID 55261700

IUPACmethyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
SMILESCOCCCSCCC(NC1CC1)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-15-7-3-8-17-9-6-11(12(14)16-2)13-10-4-5-10/h10-11,13H,3-9H2,1-2H3
InChIKeyVCBIQNKZGOEFOL-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.44
Rot. Bonds10

About methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate

methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate (PubChem CID 55261700) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
PubChem CID55261700
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Namemethyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
SMILESCOCCCSCCC(NC1CC1)C(=O)OC
InChIInChI=1S/C12H23NO3S/c1-15-7-3-8-17-9-6-11(12(14)16-2)13-10-4-5-10/h10-11,13H,3-9H2,1-2H3
InChIKeyVCBIQNKZGOEFOL-UHFFFAOYSA-N
XLogP1.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate (CID 55261700) is methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate is COCCCSCCC(NC1CC1)C(=O)OC.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate?
The InChIKey is VCBIQNKZGOEFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-15-7-3-8-17-9-6-11(12(14)16-2)13-10-4-5-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate?
methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate has a molecular weight of 261.39 g/mol, XLogP of 1.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate is sourced from PubChem (CID 55261700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).