methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate

C13H18N2O4S — CID 61031833

IUPACmethyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CNC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18N2O4S/c1-9-4-5-10(20-9)13(18)14-8-11(16)15(2)7-6-12(17)19-3/h4-5H,6-8H2,1-3H3,(H,14,18)
InChIKeyMOSPVOBKPDQJGZ-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.81
Rot. Bonds6

About methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate

methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate (PubChem CID 61031833) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate
PubChem CID61031833
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Namemethyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate
SMILESCOC(=O)CCN(C)C(=O)CNC(=O)c1ccc(C)s1
InChIInChI=1S/C13H18N2O4S/c1-9-4-5-10(20-9)13(18)14-8-11(16)15(2)7-6-12(17)19-3/h4-5H,6-8H2,1-3H3,(H,14,18)
InChIKeyMOSPVOBKPDQJGZ-UHFFFAOYSA-N
XLogP0.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate (CID 61031833) is methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate is COC(=O)CCN(C)C(=O)CNC(=O)c1ccc(C)s1.
What is the InChIKey of methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate?
The InChIKey is MOSPVOBKPDQJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-9-4-5-10(20-9)13(18)14-8-11(16)15(2)7-6-12(17)19-3/h4-5H,6-8H2,1-3H3,(H,14,18).
What are the key properties of methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate?
methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate has a molecular weight of 298.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]propanoate is sourced from PubChem (CID 61031833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).