(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid

C16H17NO6 — CID 71517830

IUPAC(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
SMILESCCOC(=O)[C@](C)(CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H17NO6/c1-3-23-15(22)16(2,14(20)21)8-9-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,3,8-9H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyRMJLLSXFFRCLIV-MRXNPFEDSA-N
MW319.31 g/mol
LogP1.33
Rot. Bonds6

About (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid

(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid (PubChem CID 71517830) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
PubChem CID71517830
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
SMILESCCOC(=O)[C@](C)(CCN1C(=O)c2ccccc2C1=O)C(=O)O
InChIInChI=1S/C16H17NO6/c1-3-23-15(22)16(2,14(20)21)8-9-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,3,8-9H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyRMJLLSXFFRCLIV-MRXNPFEDSA-N
XLogP1.33
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-2-phenylpropanoate
CID 7984738
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54539883
ethyl (2R)-4-(1,3-dioxoisoindol-2-yl)-2-hydroxy-3,3-dimethylbutanoate
CID 830896
2-[3-(1,3-dioxoisoindol-2-yl)propanoyl-methylamino]-2-methylpropanoic acid
CID 119199928
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
2-[2-(1,3-dioxoisoindol-2-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 62822311
ethyl (2S,3R)-2-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxybutanoate
CID 11779023
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid?
The IUPAC name of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid (CID 71517830) is (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid.
What is the SMILES notation for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid?
The canonical SMILES for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid is CCOC(=O)[C@](C)(CCN1C(=O)c2ccccc2C1=O)C(=O)O.
What is the InChIKey of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid?
The InChIKey is RMJLLSXFFRCLIV-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17NO6/c1-3-23-15(22)16(2,14(20)21)8-9-17-12(18)10-6-4-5-7-11(10)13(17)19/h4-7H,3,8-9H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid?
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid has a molecular weight of 319.31 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid is sourced from PubChem (CID 71517830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).