(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid

C15H22N2O5 — CID 119368157

IUPAC(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-8(2)12(15(21)22)16-11(18)7-17-13(19)9-5-3-4-6-10(9)14(17)20/h8-10,12H,3-7H2,1-2H3,(H,16,18)(H,21,22)/t9?,10?,12-/m1/s1
InChIKeyJLHOFVJVJJFAJE-RTYFJBAXSA-N
MW310.35 g/mol
LogP0.39
Rot. Bonds5

About (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119368157) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID119368157
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Name(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)O
InChIInChI=1S/C15H22N2O5/c1-8(2)12(15(21)22)16-11(18)7-17-13(19)9-5-3-4-6-10(9)14(17)20/h8-10,12H,3-7H2,1-2H3,(H,16,18)(H,21,22)/t9?,10?,12-/m1/s1
InChIKeyJLHOFVJVJJFAJE-RTYFJBAXSA-N
XLogP0.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 50.39
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

N-[(2S)-1-aminopropan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 120505467
2-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 64836246
2-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)methyl]-3-methylbutanoic acid
CID 65221705
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[1-(4-fluorophenyl)-2-methylpropyl]acetamide
CID 46828413
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]acetamide
CID 31735919
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 92508260
N-[1-(4-bromophenyl)propan-2-yl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide
CID 55716886
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(3-bromophenyl)ethyl]acetamide
CID 92854291
(2S)-3-methyl-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]butanoic acid
CID 92919551
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7858778
N-(3-aminopropyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetamide;hydrochloride
CID 119408225
N-(1-cyclopropylethyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 22110465

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid (CID 119368157) is (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)CN1C(=O)C2CCCCC2C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid?
The InChIKey is JLHOFVJVJJFAJE-RTYFJBAXSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-8(2)12(15(21)22)16-11(18)7-17-13(19)9-5-3-4-6-10(9)14(17)20/h8-10,12H,3-7H2,1-2H3,(H,16,18)(H,21,22)/t9?,10?,12-/m1/s1.
What are the key properties of (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 310.35 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).