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

C11H21NO3S — CID 66125970

IUPACmethyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate
SMILESCOC(=O)C(CCSCCCO)NC1CC1
InChIInChI=1S/C11H21NO3S/c1-15-11(14)10(12-9-3-4-9)5-8-16-7-2-6-13/h9-10,12-13H,2-8H2,1H3
InChIKeyRCCIMJFKKNIZEI-UHFFFAOYSA-N
MW247.36 g/mol
LogP0.79
Rot. Bonds9

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

methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate (PubChem CID 66125970) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate
PubChem CID66125970
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Namemethyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate
SMILESCOC(=O)C(CCSCCCO)NC1CC1
InChIInChI=1S/C11H21NO3S/c1-15-11(14)10(12-9-3-4-9)5-8-16-7-2-6-13/h9-10,12-13H,2-8H2,1H3
InChIKeyRCCIMJFKKNIZEI-UHFFFAOYSA-N
XLogP0.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 50.79
H-Bond Donors ≤ 52
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-hydroxypropylsulfanyl)butanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate (CID 66125970) is methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate is COC(=O)C(CCSCCCO)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate?
The InChIKey is RCCIMJFKKNIZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-15-11(14)10(12-9-3-4-9)5-8-16-7-2-6-13/h9-10,12-13H,2-8H2,1H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate?
methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate has a molecular weight of 247.36 g/mol, XLogP of 0.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate is sourced from PubChem (CID 66125970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).