(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

C16H22N2O7S — CID 121333998

IUPAC(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)C(=O)O
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-10-13(15(20)21)18-26(23,24)12-6-4-5-11(9-12)7-8-14(19)17-22/h4-9,13,18,22H,10H2,1-3H3,(H,17,19)(H,20,21)/b8-7+/t13-/m0/s1
InChIKeyJNTUZFIDJYLQMJ-GWJCSSMESA-N
MW386.43 g/mol
LogP0.75
Rot. Bonds8

About (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid

(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (PubChem CID 121333998) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
PubChem CID121333998
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
SMILESCC(C)(C)OC[C@H](NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)C(=O)O
InChIInChI=1S/C16H22N2O7S/c1-16(2,3)25-10-13(15(20)21)18-26(23,24)12-6-4-5-11(9-12)7-8-14(19)17-22/h4-9,13,18,22H,10H2,1-3H3,(H,17,19)(H,20,21)/b8-7+/t13-/m0/s1
InChIKeyJNTUZFIDJYLQMJ-GWJCSSMESA-N
XLogP0.75
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(propan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 54971829
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
CID 91549188
2-[(4-benzamidophenyl)sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CID 22456298
N-hydroxy-3-[3-[(3-methoxyphenyl)sulfamoyl]phenyl]prop-2-enamide
CID 86591900
3-[3-(benzhydrylsulfamoyl)phenyl]prop-2-enoic acid
CID 67019562
3-[3-(hexan-2-ylsulfamoyl)phenyl]prop-2-enoic acid
CID 76936994
2-[(3-chlorophenyl)sulfonylamino]-3-methoxypropanoic acid
CID 81076518
(E)-N-hydroxy-3-[3-[[(1R,2S)-2-phenylcyclopropyl]sulfamoyl]phenyl]prop-2-enamide
CID 172652640
3-[3-[bromo(phenyl)sulfamoyl]phenyl]-N-hydroxyprop-2-enamide
CID 91552459
methyl (E)-3-[3-(1,2-diphenylethylsulfamoyl)phenyl]prop-2-enoate
CID 67019546
3-[3-(2-acetamidoethylsulfamoyl)phenyl]prop-2-enoic acid
CID 76907873
(2R)-3-hydroxy-2-[(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 69117008

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The IUPAC name of (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid (CID 121333998) is (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is CC(C)(C)OC[C@H](NS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
The InChIKey is JNTUZFIDJYLQMJ-GWJCSSMESA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-16(2,3)25-10-13(15(20)21)18-26(23,24)12-6-4-5-11(9-12)7-8-14(19)17-22/h4-9,13,18,22H,10H2,1-3H3,(H,17,19)(H,20,21)/b8-7+/t13-/m0/s1.
What are the key properties of (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid?
(2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid has a molecular weight of 386.43 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-3-[(2-methylpropan-2-yl)oxy]propanoic acid is sourced from PubChem (CID 121333998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).