(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

C18H15NO5 — CID 1485225

IUPAC(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H15NO5/c20-17(21)8-14(11-5-6-15-16(7-11)24-10-23-15)19-9-12-3-1-2-4-13(12)18(19)22/h1-7,14H,8-10H2,(H,20,21)/t14-/m0/s1
InChIKeyIOUSJWHTZGQZII-AWEZNQCLSA-N
MW325.32 g/mol
LogP2.59
Rot. Bonds4

About (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid

(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (PubChem CID 1485225) has the molecular formula C18H15NO5 and a molecular weight of 325.32 g/mol. Its IUPAC name is (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
PubChem CID1485225
Molecular FormulaC18H15NO5
Molecular Weight325.32 g/mol
Exact Mass325.10
IUPAC Name(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
SMILESO=C(O)C[C@@H](c1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C18H15NO5/c20-17(21)8-14(11-5-6-15-16(7-11)24-10-23-15)19-9-12-3-1-2-4-13(12)18(19)22/h1-7,14H,8-10H2,(H,20,21)/t14-/m0/s1
InChIKeyIOUSJWHTZGQZII-AWEZNQCLSA-N
XLogP2.59
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid
CID 40562900
(3R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92690871
(3S)-3-(3-oxo-1H-isoindol-2-yl)-3-(3,4,5-trimethoxyphenyl)propanoic acid
CID 92661058
2-aminobutanedioic acid;3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 10254262
3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide;ethane
CID 144962077
[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino] acetate
CID 87748558
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
3-(4-hydroxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanehydrazide
CID 5142925
methyl 3-(3-hydroxy-4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 142079526
(3S)-N,N-diethyl-3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92706318
2-[[3-(4-methoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetic acid
CID 69217122
(3S)-3-(4-cyanophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7095190

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The IUPAC name of (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid (CID 1485225) is (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid.
What is the SMILES notation for (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The canonical SMILES for (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is O=C(O)C[C@@H](c1ccc2c(c1)OCO2)N1Cc2ccccc2C1=O.
What is the InChIKey of (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
The InChIKey is IOUSJWHTZGQZII-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15NO5/c20-17(21)8-14(11-5-6-15-16(7-11)24-10-23-15)19-9-12-3-1-2-4-13(12)18(19)22/h1-7,14H,8-10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid?
(3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid has a molecular weight of 325.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzodioxol-5-yl)-3-(3-oxo-1H-isoindol-2-yl)propanoic acid is sourced from PubChem (CID 1485225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).