(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

C12H7Cl4NO5 — CID 1179759

IUPAC(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H7Cl4NO5/c1-2(18)9(12(21)22)17-10(19)3-4(11(17)20)6(14)8(16)7(15)5(3)13/h2,9,18H,1H3,(H,21,22)/t2-,9+/m0/s1
InChIKeyXTMIDCQCTISXHT-WDGYUPOISA-N
MW387.00 g/mol
LogP2.73
Rot. Bonds3

About (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid

(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (PubChem CID 1179759) has the molecular formula C12H7Cl4NO5 and a molecular weight of 387.00 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
PubChem CID1179759
Molecular FormulaC12H7Cl4NO5
Molecular Weight387.00 g/mol
Exact Mass384.91
IUPAC Name(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid
SMILESC[C@H](O)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C12H7Cl4NO5/c1-2(18)9(12(21)22)17-10(19)3-4(11(17)20)6(14)8(16)7(15)5(3)13/h2,9,18H,1H3,(H,21,22)/t2-,9+/m0/s1
InChIKeyXTMIDCQCTISXHT-WDGYUPOISA-N
XLogP2.73
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.00
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 4178669
AK-918/11402438
CID 626647
(2S)-3-phenyl-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanoic acid
CID 1179739
3-(4,5,6,7-Tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 628371
2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid
CID 2902838
3-methyl-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 3154389
N-(4,5-Dichlorophthaloyl)-L-threonine
CID 76331153
butyl 6-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1726648
4-(Methylthio)-2-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)butanoic acid
CID 2925542
bis(rhodium);4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
CID 59733612
4,5,6,7-Tetrachloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 4140786
2-[2-[2-(2-Hydroxyethoxy)ethoxy]ethoxy]ethyl 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetate
CID 134844165

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The IUPAC name of (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid (CID 1179759) is (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The canonical SMILES for (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is C[C@H](O)[C@H](C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
The InChIKey is XTMIDCQCTISXHT-WDGYUPOISA-N. The full InChI is InChI=1S/C12H7Cl4NO5/c1-2(18)9(12(21)22)17-10(19)3-4(11(17)20)6(14)8(16)7(15)5(3)13/h2,9,18H,1H3,(H,21,22)/t2-,9+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid?
(2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid has a molecular weight of 387.00 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)butanoic acid is sourced from PubChem (CID 1179759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).