methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate

C13H15N5O3S — CID 7306491

IUPACmethyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CSc1ncn(N)n1)c1ccccc1
InChIInChI=1S/C13H15N5O3S/c1-21-12(20)11(9-5-3-2-4-6-9)16-10(19)7-22-13-15-8-18(14)17-13/h2-6,8,11H,7,14H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyRBVRTLGXTVCCCF-NSHDSACASA-N
MW321.36 g/mol
LogP0.11
Rot. Bonds6

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

methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate (PubChem CID 7306491) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate
PubChem CID7306491
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Namemethyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)CSc1ncn(N)n1)c1ccccc1
InChIInChI=1S/C13H15N5O3S/c1-21-12(20)11(9-5-3-2-4-6-9)16-10(19)7-22-13-15-8-18(14)17-13/h2-6,8,11H,7,14H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyRBVRTLGXTVCCCF-NSHDSACASA-N
XLogP0.11
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Launch Full Analysis

Related Compounds

Methyl 2-(2-fluorophenyl)-2-[2-(1,2,4-triazol-1-yl)propanoylamino]acetate
CID 71854724
methyl (2S)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 96539561
methyl (2S)-2-(2-fluorophenyl)-2-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 96539564
methyl (2R)-2-(2-fluorophenyl)-2-[[(2S)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 96539566
methyl (2R)-2-(2-fluorophenyl)-2-[[(2R)-2-(1,2,4-triazol-1-yl)propanoyl]amino]acetate
CID 96539568
2-(4-Fluoro-3-methylphenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]acetic acid
CID 121961139
2-(4-Fluorophenyl)-2-[[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]propanoic acid
CID 121973549
[2-(3-Methylsulfanyl-[1,2,4]thiadiazol-5-ylsulfanyl)acetylamino]phenylacetic acid, methyl ester
CID 4917918
methyl N-{[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}phenylalaninate
CID 3907120
methyl ({[(1-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)(phenyl)acetate
CID 4920374
methyl (2R)-2-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 7318363
Methyl (2-((3-amino-1H-1,2,4-triazol-5-yl)thio)acetyl)-L-phenylalaninate
CID 7318364

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate (CID 7306491) is methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)CSc1ncn(N)n1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
The InChIKey is RBVRTLGXTVCCCF-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-21-12(20)11(9-5-3-2-4-6-9)16-10(19)7-22-13-15-8-18(14)17-13/h2-6,8,11H,7,14H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate?
methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate has a molecular weight of 321.36 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[(1-amino-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-2-phenylacetate is sourced from PubChem (CID 7306491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).