methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate

C13H21N3O4S — CID 163212114

IUPACmethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C
InChIInChI=1S/C13H21N3O4S/c1-5-20-12-9(8-14-16(12)2)11(17)15-10(6-7-21-4)13(18)19-3/h8,10H,5-7H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyDBKJVQAJAUDURW-JTQLQIEISA-N
MW315.40 g/mol
LogP0.84
Rot. Bonds8

About methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 163212114) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID163212114
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC Namemethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESCCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C
InChIInChI=1S/C13H21N3O4S/c1-5-20-12-9(8-14-16(12)2)11(17)15-10(6-7-21-4)13(18)19-3/h8,10H,5-7H2,1-4H3,(H,15,17)/t10-/m0/s1
InChIKeyDBKJVQAJAUDURW-JTQLQIEISA-N
XLogP0.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate (CID 163212114) is methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate is CCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C.
What is the InChIKey of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is DBKJVQAJAUDURW-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-20-12-9(8-14-16(12)2)11(17)15-10(6-7-21-4)13(18)19-3/h8,10H,5-7H2,1-4H3,(H,15,17)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 315.40 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 163212114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).