2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid

C17H21N3O5 — CID 108872110

IUPAC2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-8(2)13(16(23)24)19-17(25)18-10-5-6-11-12(7-10)15(22)20(9(3)4)14(11)21/h5-9,13H,1-4H3,(H,23,24)(H2,18,19,25)
InChIKeyDQAQFEOENWHQLC-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.92
Rot. Bonds5

About 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid

2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 108872110) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
PubChem CID108872110
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O)C(=O)O
InChIInChI=1S/C17H21N3O5/c1-8(2)13(16(23)24)19-17(25)18-10-5-6-11-12(7-10)15(22)20(9(3)4)14(11)21/h5-9,13H,1-4H3,(H,23,24)(H2,18,19,25)
InChIKeyDQAQFEOENWHQLC-UHFFFAOYSA-N
XLogP1.92
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]propanoic acid
CID 108872035
1-benzyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872101
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-ethylphenyl)urea
CID 108872274
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(2-phenylethyl)urea
CID 108872082
1-cyclohexyl-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872072
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-ethoxyphenyl)urea
CID 108872137
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(4-hydroxy-2-methylphenyl)urea
CID 108872104
1-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 108872222
1-(4-amino-2-chlorophenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872147
1-(2-chloro-4,6-dimethylphenyl)-3-(1,3-dioxo-2-propan-2-ylisoindol-5-yl)urea
CID 108872315
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2S)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3-methylbutanoic acid
CID 82859069

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid (CID 108872110) is 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid is CC(C)C(NC(=O)Nc1ccc2c(c1)C(=O)N(C(C)C)C2=O)C(=O)O.
What is the InChIKey of 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is DQAQFEOENWHQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-8(2)13(16(23)24)19-17(25)18-10-5-6-11-12(7-10)15(22)20(9(3)4)14(11)21/h5-9,13H,1-4H3,(H,23,24)(H2,18,19,25).
What are the key properties of 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid?
2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-2-propan-2-ylisoindol-5-yl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 108872110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).