methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate

C14H19N3O4S — CID 163212125

IUPACmethyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESC#CCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C
InChIInChI=1S/C14H19N3O4S/c1-5-7-21-13-10(9-15-17(13)2)12(18)16-11(6-8-22-4)14(19)20-3/h1,9,11H,6-8H2,2-4H3,(H,16,18)/t11-/m0/s1
InChIKeyPUUABOUQRFDHEE-NSHDSACASA-N
MW325.39 g/mol
LogP0.46
Rot. Bonds8

About methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate (PubChem CID 163212125) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
PubChem CID163212125
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Namemethyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate
SMILESC#CCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C
InChIInChI=1S/C14H19N3O4S/c1-5-7-21-13-10(9-15-17(13)2)12(18)16-11(6-8-22-4)14(19)20-3/h1,9,11H,6-8H2,2-4H3,(H,16,18)/t11-/m0/s1
InChIKeyPUUABOUQRFDHEE-NSHDSACASA-N
XLogP0.46
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate (CID 163212125) is methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate is C#CCOc1c(C(=O)N[C@@H](CCSC)C(=O)OC)cnn1C.
What is the InChIKey of methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
The InChIKey is PUUABOUQRFDHEE-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-5-7-21-13-10(9-15-17(13)2)12(18)16-11(6-8-22-4)14(19)20-3/h1,9,11H,6-8H2,2-4H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate has a molecular weight of 325.39 g/mol, XLogP of 0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 163212125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).