methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate

C17H22N4O4S — CID 8580581

IUPACmethyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C17H22N4O4S/c1-3-9-21-16(24)19-20-17(21)26-11-14(22)18-13(15(23)25-2)10-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1
InChIKeyGSFCIQTYXDSHRY-ZDUSSCGKSA-N
MW378.45 g/mol
LogP0.97
Rot. Bonds9

About methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 8580581) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID8580581
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Namemethyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)n[nH]c1=O
InChIInChI=1S/C17H22N4O4S/c1-3-9-21-16(24)19-20-17(21)26-11-14(22)18-13(15(23)25-2)10-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1
InChIKeyGSFCIQTYXDSHRY-ZDUSSCGKSA-N
XLogP0.97
TPSA106.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630450
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8630456
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184033
N-(benzylcarbamoyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2524897
N-(3,3-diphenylpropyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 29324382
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 7455556
methyl 2-[[2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanylacetyl]amino]-3-phenylpropanoate
CID 5302136
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
CID 8848779
N-[(1R)-1-(4-methylphenyl)propyl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8624712
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 17465036
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 26167663
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenoxyphenyl)acetamide
CID 4885353

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (CID 8580581) is methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is CCCn1c(SCC(=O)N[C@@H](Cc2ccccc2)C(=O)OC)n[nH]c1=O.
What is the InChIKey of methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is GSFCIQTYXDSHRY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-3-9-21-16(24)19-20-17(21)26-11-14(22)18-13(15(23)25-2)10-12-7-5-4-6-8-12/h4-8,13H,3,9-11H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 378.45 g/mol, XLogP of 0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8580581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).