butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

C22H23NO7 — CID 56652023

IUPACbutanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H17NO3.C4H6O4/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/t15-;/m0./s1
InChIKeySVYVCSKDWDYBSA-RSAXXLAASA-N
MW413.43 g/mol
LogP3.36
Rot. Bonds7

About butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid

butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (PubChem CID 56652023) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Namebutanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
PubChem CID56652023
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Namebutanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=C(O)CCC(=O)O
InChIInChI=1S/C18H17NO3.C4H6O4/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/t15-;/m0./s1
InChIKeySVYVCSKDWDYBSA-RSAXXLAASA-N
XLogP3.36
TPSA132.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The IUPAC name of butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid (CID 56652023) is butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid.
What is the SMILES notation for butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The canonical SMILES for butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is CC[C@H](C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
The InChIKey is SVYVCSKDWDYBSA-RSAXXLAASA-N. The full InChI is InChI=1S/C18H17NO3.C4H6O4/c1-2-15(18(21)22)12-7-9-14(10-8-12)19-11-13-5-3-4-6-16(13)17(19)20;5-3(6)1-2-4(7)8/h3-10,15H,2,11H2,1H3,(H,21,22);1-2H2,(H,5,6)(H,7,8)/t15-;/m0./s1.
What are the key properties of butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid?
butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid has a molecular weight of 413.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;(2S)-2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 56652023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).