(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid

C18H22N2O4 — CID 120693628

IUPAC(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-2-3-5-15(18(23)24)19-17(22)14-9-7-13(8-10-14)12-20-11-4-6-16(20)21/h2-3,7-10,15H,4-6,11-12H2,1H3,(H,19,22)(H,23,24)/b3-2+
InChIKeyWYAAFRQPCSKSTB-NSCUHMNNSA-N
MW330.38 g/mol
LogP1.96
Rot. Bonds7

About (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid

(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid (PubChem CID 120693628) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid.

Molecular Properties

Compound Name(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
PubChem CID120693628
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid
SMILESC/C=C/CC(NC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O4/c1-2-3-5-15(18(23)24)19-17(22)14-9-7-13(8-10-14)12-20-11-4-6-16(20)21/h2-3,7-10,15H,4-6,11-12H2,1H3,(H,19,22)(H,23,24)/b3-2+
InChIKeyWYAAFRQPCSKSTB-NSCUHMNNSA-N
XLogP1.96
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
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

(2S)-4-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]pentanoic acid
CID 119362065
(E)-2-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]hex-4-enoic acid
CID 120692659
2-methyl-3-[4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]propanoic acid
CID 120541421
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
N-methylsulfonyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 47232606
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
N-[2-(dimethylamino)-1-phenylethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 24504344
N-[(1S)-2-(dimethylamino)-1-phenylethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 8937962
(E)-2-[[4-(ethylsulfanylmethyl)benzoyl]amino]hex-4-enoic acid
CID 120693890
(E)-2-[(4-cyclobutylbenzoyl)amino]hex-4-enoic acid
CID 120694214
4-[(2-oxopyrrolidin-1-yl)methyl]-N-propylbenzamide
CID 32745199
N-[cyclopropyl(phenyl)methyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 46451092

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The IUPAC name of (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid (CID 120693628) is (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid.
What is the SMILES notation for (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The canonical SMILES for (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid is C/C=C/CC(NC(=O)c1ccc(CN2CCCC2=O)cc1)C(=O)O.
What is the InChIKey of (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid?
The InChIKey is WYAAFRQPCSKSTB-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-2-3-5-15(18(23)24)19-17(22)14-9-7-13(8-10-14)12-20-11-4-6-16(20)21/h2-3,7-10,15H,4-6,11-12H2,1H3,(H,19,22)(H,23,24)/b3-2+.
What are the key properties of (E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid?
(E)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid has a molecular weight of 330.38 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-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]hex-4-enoic acid is sourced from PubChem (CID 120693628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).