[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

C16H18N4O4S — CID 40561405

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESC[C@H](OC(=O)c1ccccc1NC(=O)CSc1nccn1C)C(N)=O
InChIInChI=1S/C16H18N4O4S/c1-10(14(17)22)24-15(23)11-5-3-4-6-12(11)19-13(21)9-25-16-18-7-8-20(16)2/h3-8,10H,9H2,1-2H3,(H2,17,22)(H,19,21)/t10-/m0/s1
InChIKeyHPMDIWVMOSPBPB-JTQLQIEISA-N
MW362.41 g/mol
LogP1.18
Rot. Bonds7

About [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate

[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (PubChem CID 40561405) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
PubChem CID40561405
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
SMILESC[C@H](OC(=O)c1ccccc1NC(=O)CSc1nccn1C)C(N)=O
InChIInChI=1S/C16H18N4O4S/c1-10(14(17)22)24-15(23)11-5-3-4-6-12(11)19-13(21)9-25-16-18-7-8-20(16)2/h3-8,10H,9H2,1-2H3,(H2,17,22)(H,19,21)/t10-/m0/s1
InChIKeyHPMDIWVMOSPBPB-JTQLQIEISA-N
XLogP1.18
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754
N-(2-ethoxy-3-pyridinyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 51096694
2-[[2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797782
2-(1-methylimidazol-2-yl)sulfanylacetohydrazide
CID 63580041
2-(1-methylimidazol-2-yl)sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 40529460
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 18073833
2-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzamide
CID 78797290
methyl 2-[[2-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate
CID 7731009
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(N-propan-2-ylanilino)phenyl]acetamide
CID 23987303
methyl 4-methyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 17429730
N-(3-hydroxyphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 581967
2-[[2-[[4,5-di(propan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzamide
CID 17299287

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate (CID 40561405) is [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is C[C@H](OC(=O)c1ccccc1NC(=O)CSc1nccn1C)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is HPMDIWVMOSPBPB-JTQLQIEISA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-10(14(17)22)24-15(23)11-5-3-4-6-12(11)19-13(21)9-25-16-18-7-8-20(16)2/h3-8,10H,9H2,1-2H3,(H2,17,22)(H,19,21)/t10-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 362.41 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 40561405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).