4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid

C15H18N2O4 — CID 22612888

IUPAC4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)C1c2ccccc2C(=O)N1C(CC(=O)O)C(N)=O
InChIInChI=1S/C15H18N2O4/c1-8(2)13-9-5-3-4-6-10(9)15(21)17(13)11(14(16)20)7-12(18)19/h3-6,8,11,13H,7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyFKBPRIMPELADIL-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.17
Rot. Bonds5

About 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid

4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid (PubChem CID 22612888) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid
PubChem CID22612888
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid
SMILESCC(C)C1c2ccccc2C(=O)N1C(CC(=O)O)C(N)=O
InChIInChI=1S/C15H18N2O4/c1-8(2)13-9-5-3-4-6-10(9)15(21)17(13)11(14(16)20)7-12(18)19/h3-6,8,11,13H,7H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyFKBPRIMPELADIL-UHFFFAOYSA-N
XLogP1.17
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-amino-3-oxo-1H-isoindol-2-yl)butanedioic acid
CID 22612809
(3R)-3-(1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
CID 46895638
benzyl N-[(2R)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)butan-2-yl]carbamate
CID 139406680
3-(2-chlorophenyl)-1-oxo-2-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71683578
(3R,4S)-2-[(2R)-butan-2-yl]-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 98189841
2-methyl-1-oxo-3-propan-2-yl-3,4-dihydroisoquinoline-4-carboxylic acid
CID 82579601
2-[1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]propanamide
CID 4575435
3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methylpentanoic acid
CID 71583338
methyl (2S)-4-bromo-2-[(1S)-1-methoxy-3-oxo-1H-isoindol-2-yl]-4-methylpentanoate
CID 10761646
[(1S)-3-oxo-2-[(2S)-4-phenylbutan-2-yl]-1H-isoindol-1-yl] acetate
CID 31114025
(3R)-2-benzyl-3-[(1R)-1-hydroxypropyl]-3H-isoindol-1-one
CID 11129723
(3R)-3-(N-phenylanilino)-2-[(1R)-1-phenylethyl]-3H-isoindol-1-one
CID 40871712

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid (CID 22612888) is 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid is CC(C)C1c2ccccc2C(=O)N1C(CC(=O)O)C(N)=O.
What is the InChIKey of 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid?
The InChIKey is FKBPRIMPELADIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-8(2)13-9-5-3-4-6-10(9)15(21)17(13)11(14(16)20)7-12(18)19/h3-6,8,11,13H,7H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid?
4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid has a molecular weight of 290.32 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-3-(3-oxo-1-propan-2-yl-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 22612888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).