2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid

C18H22N2O5 — CID 119188265

IUPAC2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)9-14(18(24)25)19-17(23)13-5-3-12(4-6-13)10-20-15(21)7-8-16(20)22/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyXJSNWBDESZSAPB-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.56
Rot. Bonds7

About 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid

2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 119188265) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid
PubChem CID119188265
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)O
InChIInChI=1S/C18H22N2O5/c1-11(2)9-14(18(24)25)19-17(23)13-5-3-12(4-6-13)10-20-15(21)7-8-16(20)22/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,24,25)
InChIKeyXJSNWBDESZSAPB-UHFFFAOYSA-N
XLogP1.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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
(2S)-2-[(4-ethylbenzoyl)amino]-4-methylpentanoic acid
CID 971688
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]benzamide
CID 26008402
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(3-methylbutyl)benzamide
CID 51195030
2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119188047
(2S)-2-[(4-acetylbenzoyl)amino]-4-methylpentanoic acid
CID 119361717
(2R)-2-[(4-fluorobenzoyl)amino]-4-methylpentanoic acid
CID 2451208
4-methyl-2-[(4-phenylbenzoyl)amino]pentanoic acid
CID 17380410
(2R)-2-[(4-aminobenzoyl)amino]-4-methylpentanoic acid
CID 78975427
(2R)-4-methyl-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)pentanoic acid
CID 78975834
(2S)-4-methyl-2-[(4-propanoylbenzoyl)amino]pentanoic acid
CID 119361961
(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoic acid
CID 91416190

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid (CID 119188265) is 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is XJSNWBDESZSAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11(2)9-14(18(24)25)19-17(23)13-5-3-12(4-6-13)10-20-15(21)7-8-16(20)22/h3-6,11,14H,7-10H2,1-2H3,(H,19,23)(H,24,25).
What are the key properties of 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid?
2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 346.38 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).