[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate

C16H15N5O6S — CID 92845366

IUPAC[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
SMILESNC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2O)c1ccccc1
InChIInChI=1S/C16H15N5O6S/c17-16(23)15(10-4-2-1-3-5-10)27-14(22)9-18-28(25,26)11-6-7-13-12(8-11)19-20-21(13)24/h1-8,15,18,24H,9H2,(H2,17,23)/t15-/m0/s1
InChIKeyPIHUDDFGJDBQDK-HNNXBMFYSA-N
MW405.39 g/mol
LogP-0.28
Rot. Bonds7

About [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate

[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate (PubChem CID 92845366) has the molecular formula C16H15N5O6S and a molecular weight of 405.39 g/mol. Its IUPAC name is [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate.

Molecular Properties

Compound Name[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
PubChem CID92845366
Molecular FormulaC16H15N5O6S
Molecular Weight405.39 g/mol
Exact Mass405.07
IUPAC Name[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate
SMILESNC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2O)c1ccccc1
InChIInChI=1S/C16H15N5O6S/c17-16(23)15(10-4-2-1-3-5-10)27-14(22)9-18-28(25,26)11-6-7-13-12(8-11)19-20-21(13)24/h1-8,15,18,24H,9H2,(H2,17,23)/t15-/m0/s1
InChIKeyPIHUDDFGJDBQDK-HNNXBMFYSA-N
XLogP-0.28
TPSA166.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxo-1-phenylethyl) 2-(benzylsulfonylamino)acetate
CID 47017349
(2-amino-2-oxo-1-phenylethyl) 2-[[4-(furan-2-ylmethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 16961726
[2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 55324334
potassium 1-hydroxybenzotriazole-5-sulfonate
CID 157234780
methyl 5-[[[2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetyl]amino]methyl]-2-methoxybenzoate
CID 75395651
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289
(1-amino-1-oxopropan-2-yl) 2-[(3,4-dichlorophenyl)sulfonylamino]acetate
CID 46794901
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 41313327
[2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 3282092
(2-amino-2-oxo-1-phenylethyl) 5-(furan-2-ylmethylsulfamoyl)-2-methylbenzoate
CID 46691070
1-hydroxybenzotriazole;methanesulfonic acid
CID 23179795
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(naphthalen-2-ylsulfonylamino)acetate
CID 2499700

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate?
The IUPAC name of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate (CID 92845366) is [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate.
What is the SMILES notation for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate?
The canonical SMILES for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate is NC(=O)[C@@H](OC(=O)CNS(=O)(=O)c1ccc2c(c1)nnn2O)c1ccccc1.
What is the InChIKey of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate?
The InChIKey is PIHUDDFGJDBQDK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15N5O6S/c17-16(23)15(10-4-2-1-3-5-10)27-14(22)9-18-28(25,26)11-6-7-13-12(8-11)19-20-21(13)24/h1-8,15,18,24H,9H2,(H2,17,23)/t15-/m0/s1.
What are the key properties of [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate?
[(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate has a molecular weight of 405.39 g/mol, XLogP of -0.28, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-amino-2-oxo-1-phenylethyl] 2-[(1-hydroxybenzotriazol-5-yl)sulfonylamino]acetate is sourced from PubChem (CID 92845366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).