2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid

C16H17BrN2O5 — CID 119188059

IUPAC2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O
InChIInChI=1S/C16H17BrN2O5/c1-8(2)5-12(16(23)24)18-13(20)7-19-14(21)10-4-3-9(17)6-11(10)15(19)22/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,20)(H,23,24)
InChIKeyJJFZMRGKSRXWJC-UHFFFAOYSA-N
MW397.23 g/mol
LogP1.66
Rot. Bonds6

About 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid

2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid (PubChem CID 119188059) has the molecular formula C16H17BrN2O5 and a molecular weight of 397.23 g/mol. Its IUPAC name is 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
PubChem CID119188059
Molecular FormulaC16H17BrN2O5
Molecular Weight397.23 g/mol
Exact Mass396.03
IUPAC Name2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O
InChIInChI=1S/C16H17BrN2O5/c1-8(2)5-12(16(23)24)18-13(20)7-19-14(21)10-4-3-9(17)6-11(10)15(19)22/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,20)(H,23,24)
InChIKeyJJFZMRGKSRXWJC-UHFFFAOYSA-N
XLogP1.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-4-methyl-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]pentanoic acid
CID 119364791
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(1-phenylethyl)acetamide
CID 110839260
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 27539267
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-cyclopropylacetic acid
CID 119213231
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
2-methylpropyl N-[2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574033
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
2-[[2-(6-bromoindol-1-yl)acetyl]amino]-4-methylpentanoic acid
CID 75117669
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide;hydrochloride
CID 120655070
(2S)-2-[[2-(5-methyl-1,3-dioxoisoindol-2-yl)acetyl]amino]hexanoic acid
CID 120614308
(2R)-2-[(2-butyl-1,3-dioxoisoindole-5-carbonyl)amino]-4-methylpentanoic acid
CID 119364341
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2-phenylethyl)acetamide
CID 30426466

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid (CID 119188059) is 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O)C(=O)O.
What is the InChIKey of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid?
The InChIKey is JJFZMRGKSRXWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O5/c1-8(2)5-12(16(23)24)18-13(20)7-19-14(21)10-4-3-9(17)6-11(10)15(19)22/h3-4,6,8,12H,5,7H2,1-2H3,(H,18,20)(H,23,24).
What are the key properties of 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid?
2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid has a molecular weight of 397.23 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119188059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).