methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate

C14H18N4O2S — CID 116694621

IUPACmethyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCSc1nncn1C)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-18-10-16-17-13(18)21-9-8-14(15,12(19)20-2)11-6-4-3-5-7-11/h3-7,10H,8-9,15H2,1-2H3
InChIKeyNZBNCOAMICZYMD-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.32
Rot. Bonds6

About methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate

methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate (PubChem CID 116694621) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
PubChem CID116694621
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Namemethyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate
SMILESCOC(=O)C(N)(CCSc1nncn1C)c1ccccc1
InChIInChI=1S/C14H18N4O2S/c1-18-10-16-17-13(18)21-9-8-14(15,12(19)20-2)11-6-4-3-5-7-11/h3-7,10H,8-9,15H2,1-2H3
InChIKeyNZBNCOAMICZYMD-UHFFFAOYSA-N
XLogP1.32
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate with MolForge

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Related Compounds

Methyl 2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-fluorophenyl)acetate
CID 72010778
methyl (2S)-2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-fluorophenyl)acetate
CID 97562163
methyl (2R)-2-[(4-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-fluorophenyl)acetate
CID 97562164
2-(4-Fluorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 121973549
2-Amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid
CID 58678279
2-Amino-3-[4-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]phenyl]propanoic acid
CID 58678370
2-Amino-3-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]propanoic acid;methanamine
CID 143236027
methyl ({[(1-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)(phenyl)acetate
CID 4920374
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 6931159
(2R)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylacetate
CID 6931161
methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7306491
methyl (2R)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate
CID 7323202

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate?
The IUPAC name of methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate (CID 116694621) is methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate.
What is the SMILES notation for methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate?
The canonical SMILES for methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate is COC(=O)C(N)(CCSc1nncn1C)c1ccccc1.
What is the InChIKey of methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate?
The InChIKey is NZBNCOAMICZYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-18-10-16-17-13(18)21-9-8-14(15,12(19)20-2)11-6-4-3-5-7-11/h3-7,10H,8-9,15H2,1-2H3.
What are the key properties of methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate?
methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate has a molecular weight of 306.39 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutanoate is sourced from PubChem (CID 116694621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).