(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid

C12H13NO4 — CID 57072169

IUPAC(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESO=C(O)[C@@H](O)CCN1Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO4/c14-10(12(16)17)5-6-13-7-8-3-1-2-4-9(8)11(13)15/h1-4,10,14H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyGEJFGWDZUISYRY-JTQLQIEISA-N
MW235.24 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid

(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid (PubChem CID 57072169) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
PubChem CID57072169
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESO=C(O)[C@@H](O)CCN1Cc2ccccc2C1=O
InChIInChI=1S/C12H13NO4/c14-10(12(16)17)5-6-13-7-8-3-1-2-4-9(8)11(13)15/h1-4,10,14H,5-7H2,(H,16,17)/t10-/m0/s1
InChIKeyGEJFGWDZUISYRY-JTQLQIEISA-N
XLogP0.48
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
Phthalimidoperoxycaproic acid
CID 9860421
4-Phthalimidobutyric acid
CID 18411
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-hexanoic acid
CID 78185
3-Phthalimidopropionic acid
CID 76859
N-(2-Hydroxyethyl)phthalimide
CID 77499
2-(3-Hydroxypropyl)isoindoline-1,3-dione
CID 70160
2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 771115
5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
CID 1714918
4-(3-Oxo-1,2-benzoselenazol-2-yl)butanoic acid
CID 13713087
trans-2-(4-Hydroxycyclohexyl)-isoindole-1,3-dione
CID 288726
Methyl 4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoate
CID 303595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid (CID 57072169) is (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid is O=C(O)[C@@H](O)CCN1Cc2ccccc2C1=O.
What is the InChIKey of (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid?
The InChIKey is GEJFGWDZUISYRY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4/c14-10(12(16)17)5-6-13-7-8-3-1-2-4-9(8)11(13)15/h1-4,10,14H,5-7H2,(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid?
(2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-4-(3-oxo-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 57072169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).