ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

C11H17N3O3S — CID 19516858

IUPACethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ccc(C)n1
InChIInChI=1S/C11H17N3O3S/c1-3-17-11(16)9(7-18)12-10(15)6-14-5-4-8(2)13-14/h4-5,9,18H,3,6-7H2,1-2H3,(H,12,15)/t9-/m0/s1
InChIKeyTUAWBNKVWPKTLE-VIFPVBQESA-N
MW271.34 g/mol
LogP0.17
Rot. Bonds6

About ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate

ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (PubChem CID 19516858) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
PubChem CID19516858
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Nameethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
SMILESCCOC(=O)[C@H](CS)NC(=O)Cn1ccc(C)n1
InChIInChI=1S/C11H17N3O3S/c1-3-17-11(16)9(7-18)12-10(15)6-14-5-4-8(2)13-14/h4-5,9,18H,3,6-7H2,1-2H3,(H,12,15)/t9-/m0/s1
InChIKeyTUAWBNKVWPKTLE-VIFPVBQESA-N
XLogP0.17
TPSA73.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.17
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

ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
CID 145330835
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744
ethyl (2R)-2-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-3-sulfanylpropanoate
CID 19263325
ethyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]amino]propanoate
CID 47415830
ethyl (2R)-2-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19584451
2-(3-aminopyrazol-1-yl)-N-butan-2-ylacetamide
CID 60783220
ethyl (2S)-3-phenyl-2-[[2-(tetrazol-1-yl)acetyl]amino]propanoate
CID 94660700
2-(3-aminopyrazol-1-yl)-N-hexan-2-ylacetamide
CID 62197855
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
methyl 2-acetamido-3-(3-methylpyrazol-1-yl)propanoate
CID 65442631
1-(3-methylphenyl)-3-[[2-(3-methylpyrazol-1-yl)acetyl]amino]thiourea
CID 842890

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The IUPAC name of ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate (CID 19516858) is ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is CCOC(=O)[C@H](CS)NC(=O)Cn1ccc(C)n1.
What is the InChIKey of ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
The InChIKey is TUAWBNKVWPKTLE-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-17-11(16)9(7-18)12-10(15)6-14-5-4-8(2)13-14/h4-5,9,18H,3,6-7H2,1-2H3,(H,12,15)/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate?
ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate has a molecular weight of 271.34 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate is sourced from PubChem (CID 19516858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).