ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate

C12H19N3O3S — CID 19559629

IUPACethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CCn1cc(C)cn1
InChIInChI=1S/C12H19N3O3S/c1-3-18-12(17)10(8-19)14-11(16)4-5-15-7-9(2)6-13-15/h6-7,10,19H,3-5,8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyJCOMWLHMLQCJTR-JTQLQIEISA-N
MW285.37 g/mol
LogP0.56
Rot. Bonds7

About ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate

ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate (PubChem CID 19559629) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
PubChem CID19559629
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Nameethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)CCn1cc(C)cn1
InChIInChI=1S/C12H19N3O3S/c1-3-18-12(17)10(8-19)14-11(16)4-5-15-7-9(2)6-13-15/h6-7,10,19H,3-5,8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyJCOMWLHMLQCJTR-JTQLQIEISA-N
XLogP0.56
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(1-methylpyrazole-4-carbonyl)amino]propanedioate
CID 33247932
Ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
CID 75440865
Ethyl 2-(propan-2-ylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64176766
Ethyl 2-(propylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64177292
Ethyl 2-(ethylamino)-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 64177955
Methyl 2-acetamido-3-[4-(trifluoromethyl)pyrazol-1-yl]propanoate
CID 65442432
Methyl 2-[(1-tert-butylpyrazole-4-carbonyl)amino]acetate
CID 47266585
Ethyl 2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]acetate
CID 126666204
ethyl 2-amino-3-(4-methyl-1H-pyrazol-1-yl)propanoate
CID 14186986
ethyl (2R)-2-[(1-ethylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19281023
Methyl 2-[(1-ethylpyrazole-4-carbonyl)amino]acetate
CID 19281100
ethyl (2R)-2-[(1-methylpyrazole-4-carbonyl)amino]-3-sulfanylpropanoate
CID 19474549

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate (CID 19559629) is ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)CCn1cc(C)cn1.
What is the InChIKey of ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
The InChIKey is JCOMWLHMLQCJTR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-18-12(17)10(8-19)14-11(16)4-5-15-7-9(2)6-13-15/h6-7,10,19H,3-5,8H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate?
ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate has a molecular weight of 285.37 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[3-(4-methylpyrazol-1-yl)propanoylamino]-3-sulfanylpropanoate is sourced from PubChem (CID 19559629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).