5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid

C13H16N2O5S — CID 43237908

IUPAC5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
SMILESNC(=O)CCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c14-12(16)7-6-11(13(17)18)15-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,8-9,11,15H,6-7H2,(H2,14,16)(H,17,18)/b9-8+
InChIKeyXJRLMBCSHRCNKA-CMDGGOBGSA-N
MW312.35 g/mol
LogP0.30
Rot. Bonds8

About 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid

5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid (PubChem CID 43237908) has the molecular formula C13H16N2O5S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
PubChem CID43237908
Molecular FormulaC13H16N2O5S
Molecular Weight312.35 g/mol
Exact Mass312.08
IUPAC Name5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
SMILESNC(=O)CCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O
InChIInChI=1S/C13H16N2O5S/c14-12(16)7-6-11(13(17)18)15-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,8-9,11,15H,6-7H2,(H2,14,16)(H,17,18)/b9-8+
InChIKeyXJRLMBCSHRCNKA-CMDGGOBGSA-N
XLogP0.30
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-phenyl-2-(2-phenylethenylsulfonylamino)propanoic acid
CID 706131
[(E)-2-phenylethenyl]sulfonylurea
CID 22750927
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanediamide
CID 166919857
2-[[(E)-2-(4-chlorophenyl)ethenyl]sulfonylamino]butanedioic acid
CID 78907343
(2S)-5-amino-2-anilino-5-oxopentanoic acid
CID 54197392
N-[(2S)-1-hydroxypropan-2-yl]-2-phenylethenesulfonamide
CID 71873114
(E)-2-phenyl-N-propan-2-ylethenesulfonamide
CID 23548846
2-(benzenesulfonamido)pentanediamide
CID 71384470
(2S)-5-amino-2-[(2,3-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141276
methyl 3-methyl-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoate
CID 42912941
2-[[(E)-2-phenylethenyl]sulfonylamino]-2-thiophen-2-ylacetic acid
CID 115284329
(E)-N-(3-methylbutan-2-yl)-2-phenylethenesulfonamide
CID 51169033

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid?
The IUPAC name of 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid (CID 43237908) is 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid is NC(=O)CCC(NS(=O)(=O)/C=C/c1ccccc1)C(=O)O.
What is the InChIKey of 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid?
The InChIKey is XJRLMBCSHRCNKA-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H16N2O5S/c14-12(16)7-6-11(13(17)18)15-21(19,20)9-8-10-4-2-1-3-5-10/h1-5,8-9,11,15H,6-7H2,(H2,14,16)(H,17,18)/b9-8+.
What are the key properties of 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid?
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid has a molecular weight of 312.35 g/mol, XLogP of 0.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 43237908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).