methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate

C20H20N4O3S — CID 8848779

IUPACmethyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3S/c1-27-19(26)16(12-14-8-4-2-5-9-14)21-17(25)13-28-20-22-18(23-24-20)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyXBFLJVFQPDSYSL-INIZCTEOSA-N
MW396.47 g/mol
LogP2.46
Rot. Bonds8

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

methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (PubChem CID 8848779) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
PubChem CID8848779
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1
InChIInChI=1S/C20H20N4O3S/c1-27-19(26)16(12-14-8-4-2-5-9-14)21-17(25)13-28-20-22-18(23-24-20)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1
InChIKeyXBFLJVFQPDSYSL-INIZCTEOSA-N
XLogP2.46
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7901507
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 7901361
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7901436
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 42894088
(2R)-N-ethyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanamide
CID 8848686
N-(2-phenylethyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3299041
2-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 7818724
methyl 2-[[2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 55398411
2-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 41133422
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
methyl (2S)-2-[[2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 8580581
N-[bis(4-methoxyphenyl)methyl]-2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27722406

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate (CID 8848779) is methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(-c2ccccc2)n1.
What is the InChIKey of methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
The InChIKey is XBFLJVFQPDSYSL-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-19(26)16(12-14-8-4-2-5-9-14)21-17(25)13-28-20-22-18(23-24-20)15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,21,25)(H,22,23,24)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate?
methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate has a molecular weight of 396.47 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-phenyl-2-[[2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoate is sourced from PubChem (CID 8848779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).