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

C16H21NO3S — CID 120693890

IUPAC(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CSCC)cc1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-3-5-6-14(16(19)20)17-15(18)13-9-7-12(8-10-13)11-21-4-2/h3,5,7-10,14H,4,6,11H2,1-2H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyTWKZFSZRBGHWLM-HWKANZROSA-N
MW307.42 g/mol
LogP3.09
Rot. Bonds8

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

(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid (PubChem CID 120693890) has the molecular formula C16H21NO3S and a molecular weight of 307.42 g/mol. Its IUPAC name is (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
PubChem CID120693890
Molecular FormulaC16H21NO3S
Molecular Weight307.42 g/mol
Exact Mass307.12
IUPAC Name(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CSCC)cc1)C(=O)O
InChIInChI=1S/C16H21NO3S/c1-3-5-6-14(16(19)20)17-15(18)13-9-7-12(8-10-13)11-21-4-2/h3,5,7-10,14H,4,6,11H2,1-2H3,(H,17,18)(H,19,20)/b5-3+
InChIKeyTWKZFSZRBGHWLM-HWKANZROSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 53.09
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-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-phenylpropanoic acid
CID 119165638
(2S)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]-3-methylbutanoic acid
CID 119359676
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
(E)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)hex-4-enoic acid
CID 120693428
(E)-2-(1,3-benzodioxole-5-carbonylamino)hex-4-enoic acid
CID 120693687
(E)-2-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120693808
(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
CID 120693628
(E)-2-[[4-[(2,5-dioxopyrrolidin-3-yl)methyl]benzoyl]amino]hex-4-enoic acid
CID 120693039
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
(E)-2-[(3-fluoro-4-methoxybenzoyl)amino]hex-4-enoic acid
CID 120694126
(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid (CID 120693890) is (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(CSCC)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid?
The InChIKey is TWKZFSZRBGHWLM-HWKANZROSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-3-5-6-14(16(19)20)17-15(18)13-9-7-12(8-10-13)11-21-4-2/h3,5,7-10,14H,4,6,11H2,1-2H3,(H,17,18)(H,19,20)/b5-3+.
What are the key properties of (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid?
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid has a molecular weight of 307.42 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).