methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate

C13H14N4O3S2 — CID 7321600

IUPACmethyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nnc(N)s1)c1ccccc1
InChIInChI=1S/C13H14N4O3S2/c1-20-11(19)10(8-5-3-2-4-6-8)15-9(18)7-21-13-17-16-12(14)22-13/h2-6,10H,7H2,1H3,(H2,14,16)(H,15,18)/t10-/m1/s1
InChIKeyGKQVZSHCPYBJAU-SNVBAGLBSA-N
MW338.41 g/mol
LogP1.24
Rot. Bonds6

About methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate

methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate (PubChem CID 7321600) has the molecular formula C13H14N4O3S2 and a molecular weight of 338.41 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
PubChem CID7321600
Molecular FormulaC13H14N4O3S2
Molecular Weight338.41 g/mol
Exact Mass338.05
IUPAC Namemethyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)CSc1nnc(N)s1)c1ccccc1
InChIInChI=1S/C13H14N4O3S2/c1-20-11(19)10(8-5-3-2-4-6-8)15-9(18)7-21-13-17-16-12(14)22-13/h2-6,10H,7H2,1H3,(H2,14,16)(H,15,18)/t10-/m1/s1
InChIKeyGKQVZSHCPYBJAU-SNVBAGLBSA-N
XLogP1.24
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate (CID 7321600) is methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)CSc1nnc(N)s1)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The InChIKey is GKQVZSHCPYBJAU-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14N4O3S2/c1-20-11(19)10(8-5-3-2-4-6-8)15-9(18)7-21-13-17-16-12(14)22-13/h2-6,10H,7H2,1H3,(H2,14,16)(H,15,18)/t10-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate has a molecular weight of 338.41 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 7321600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).