methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate

C13H19NO3S — CID 107782130

IUPACmethyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
SMILESCOC(=O)C(CCSc1ccoc1C)NC1CC1
InChIInChI=1S/C13H19NO3S/c1-9-12(5-7-17-9)18-8-6-11(13(15)16-2)14-10-3-4-10/h5,7,10-11,14H,3-4,6,8H2,1-2H3
InChIKeySGLQMKJAUUYRET-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.36
Rot. Bonds7

About methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate

methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate (PubChem CID 107782130) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
PubChem CID107782130
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Namemethyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate
SMILESCOC(=O)C(CCSc1ccoc1C)NC1CC1
InChIInChI=1S/C13H19NO3S/c1-9-12(5-7-17-9)18-8-6-11(13(15)16-2)14-10-3-4-10/h5,7,10-11,14H,3-4,6,8H2,1-2H3
InChIKeySGLQMKJAUUYRET-UHFFFAOYSA-N
XLogP2.36
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate (CID 107782130) is methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate is COC(=O)C(CCSc1ccoc1C)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate?
The InChIKey is SGLQMKJAUUYRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-9-12(5-7-17-9)18-8-6-11(13(15)16-2)14-10-3-4-10/h5,7,10-11,14H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate?
methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate has a molecular weight of 269.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-4-(2-methylfuran-3-yl)sulfanylbutanoate is sourced from PubChem (CID 107782130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).