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

C14H17N5O3S — CID 7318363

IUPACmethyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C14H17N5O3S/c1-22-12(21)10(7-9-5-3-2-4-6-9)16-11(20)8-23-14-17-13(15)18-19-14/h2-6,10H,7-8H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1
InChIKeyIUTUIVVBPNTGRK-SNVBAGLBSA-N
MW335.39 g/mol
LogP0.38
Rot. Bonds7

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

methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 7318363) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID7318363
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC Namemethyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(N)n1
InChIInChI=1S/C14H17N5O3S/c1-22-12(21)10(7-9-5-3-2-4-6-9)16-11(20)8-23-14-17-13(15)18-19-14/h2-6,10H,7-8H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1
InChIKeyIUTUIVVBPNTGRK-SNVBAGLBSA-N
XLogP0.38
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (CID 7318363) is methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(N)n1.
What is the InChIKey of methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is IUTUIVVBPNTGRK-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-22-12(21)10(7-9-5-3-2-4-6-9)16-11(20)8-23-14-17-13(15)18-19-14/h2-6,10H,7-8H2,1H3,(H,16,20)(H3,15,17,18,19)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 335.39 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 7318363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).