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

C17H21NO3 — CID 120694214

IUPAC(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-2-3-7-15(17(20)21)18-16(19)14-10-8-13(9-11-14)12-5-4-6-12/h2-3,8-12,15H,4-7H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyOMWRYIINEKZYKN-NSCUHMNNSA-N
MW287.36 g/mol
LogP3.10
Rot. Bonds6

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

(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid (PubChem CID 120694214) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
PubChem CID120694214
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(C2CCC2)cc1)C(=O)O
InChIInChI=1S/C17H21NO3/c1-2-3-7-15(17(20)21)18-16(19)14-10-8-13(9-11-14)12-5-4-6-12/h2-3,8-12,15H,4-7H2,1H3,(H,18,19)(H,20,21)/b3-2+
InChIKeyOMWRYIINEKZYKN-NSCUHMNNSA-N
XLogP3.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[4-(oxan-4-yloxy)benzoyl]amino]hex-4-enoic acid
CID 120693536
4-cyclobutyl-N-propan-2-ylbenzamide
CID 174282086
(E)-2-[(3,4-dimethylbenzoyl)amino]hex-4-enoic acid
CID 120694168
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
(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-[(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-[[4-(prop-2-enylsulfamoyl)benzoyl]amino]hex-4-enoic acid
CID 120693808

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid (CID 120694214) is (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(C2CCC2)cc1)C(=O)O.
What is the InChIKey of (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid?
The InChIKey is OMWRYIINEKZYKN-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21NO3/c1-2-3-7-15(17(20)21)18-16(19)14-10-8-13(9-11-14)12-5-4-6-12/h2-3,8-12,15H,4-7H2,1H3,(H,18,19)(H,20,21)/b3-2+.
What are the key properties of (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid?
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid has a molecular weight of 287.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid is sourced from PubChem (CID 120694214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).