methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate

C13H13N3O3S — CID 94149809

IUPACmethyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnsn1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-19-12(17)7-10(9-5-3-2-4-6-9)15-13(18)11-8-14-20-16-11/h2-6,8,10H,7H2,1H3,(H,15,18)/t10-/m1/s1
InChIKeyICDIAIWERSCUEZ-SNVBAGLBSA-N
MW291.33 g/mol
LogP1.57
Rot. Bonds5

About methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate

methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate (PubChem CID 94149809) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate
PubChem CID94149809
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Namemethyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate
SMILESCOC(=O)C[C@@H](NC(=O)c1cnsn1)c1ccccc1
InChIInChI=1S/C13H13N3O3S/c1-19-12(17)7-10(9-5-3-2-4-6-9)15-13(18)11-8-14-20-16-11/h2-6,8,10H,7H2,1H3,(H,15,18)/t10-/m1/s1
InChIKeyICDIAIWERSCUEZ-SNVBAGLBSA-N
XLogP1.57
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
methyl (3R)-3-[[(2R)-2-methylbutanoyl]amino]-3-phenylpropanoate
CID 95271907
methyl 3-[(1-methylpyrazole-4-carbonyl)amino]-3-phenylpropanoate
CID 18098156
methyl 3-(4-acetylphenyl)-3-benzamidopropanoate
CID 18797721
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoate
CID 119695221
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
methyl (3S)-3-(furan-3-carbonylamino)-3-phenylpropanoate
CID 41177012
methyl 3-phenyl-3-[[4-(propan-2-yloxymethyl)benzoyl]amino]propanoate
CID 47013808
methyl (3S)-3-phenyl-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propanoate
CID 25358277
methyl 3-phenyl-3-[(3,4,5-triethoxybenzoyl)amino]propanoate
CID 46483385

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate?
The IUPAC name of methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate (CID 94149809) is methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate?
The canonical SMILES for methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate is COC(=O)C[C@@H](NC(=O)c1cnsn1)c1ccccc1.
What is the InChIKey of methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate?
The InChIKey is ICDIAIWERSCUEZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-19-12(17)7-10(9-5-3-2-4-6-9)15-13(18)11-8-14-20-16-11/h2-6,8,10H,7H2,1H3,(H,15,18)/t10-/m1/s1.
What are the key properties of methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate?
methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate has a molecular weight of 291.33 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-phenyl-3-(1,2,5-thiadiazole-3-carbonylamino)propanoate is sourced from PubChem (CID 94149809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).