(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid

C15H19NO4S — CID 120693611

IUPAC(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccccc1S(=O)CC)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-5-9-12(15(18)19)16-14(17)11-8-6-7-10-13(11)21(20)4-2/h3,5-8,10,12H,4,9H2,1-2H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyHBCLCIHAYUXTQS-HWKANZROSA-N
MW309.39 g/mol
LogP1.96
Rot. Bonds7

About (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid

(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid (PubChem CID 120693611) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
PubChem CID120693611
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccccc1S(=O)CC)C(=O)O
InChIInChI=1S/C15H19NO4S/c1-3-5-9-12(15(18)19)16-14(17)11-8-6-7-10-13(11)21(20)4-2/h3,5-8,10,12H,4,9H2,1-2H3,(H,16,17)(H,18,19)/b5-3+
InChIKeyHBCLCIHAYUXTQS-HWKANZROSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(R)-ethylsulfinyl]-N-[(1S)-1-(4-phenylphenyl)ethyl]benzamide
CID 39952272
(E)-2-[[2-[2-(dimethylamino)-2-oxoethoxy]benzoyl]amino]hex-4-enoic acid
CID 120693578
(E)-2-[[2-[(2-chlorobenzoyl)amino]-3-methylbutanoyl]amino]hex-4-enoic acid
CID 120694188
(E)-2-[(3-methyl-2-nitrobenzoyl)amino]hex-4-enoic acid
CID 120692860
(E)-2-[(4-oxo-4-phenylbutanoyl)amino]hex-4-enoic acid
CID 120693440
(E)-2-[(2,5-dibromothiophene-3-carbonyl)amino]hex-4-enoic acid
CID 120693306
(E)-2-[(3-bromopyridine-4-carbonyl)amino]hex-4-enoic acid
CID 120692528
(E)-2-[(2,6-dimethoxybenzoyl)amino]hex-4-enoic acid
CID 120692945
(E)-2-[[2,5-dimethyl-1-(1-phenylethyl)pyrrole-3-carbonyl]amino]hex-4-enoic acid
CID 120694075
(E)-2-[[1-(thiophen-2-ylmethyl)pyrrole-2-carbonyl]amino]hex-4-enoic acid
CID 120693316
(E)-2-[(4-bromo-2-methoxybenzoyl)amino]hex-4-enoic acid
CID 120692805
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid (CID 120693611) is (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccccc1S(=O)CC)C(=O)O.
What is the InChIKey of (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid?
The InChIKey is HBCLCIHAYUXTQS-HWKANZROSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-3-5-9-12(15(18)19)16-14(17)11-8-6-7-10-13(11)21(20)4-2/h3,5-8,10,12H,4,9H2,1-2H3,(H,16,17)(H,18,19)/b5-3+.
What are the key properties of (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid?
(E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid has a molecular weight of 309.39 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(2-ethylsulfinylbenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120693611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).