(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid

C44H48F4O12 — CID 172869248

IUPAC(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
SMILESCOc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F
InChIInChI=1S/2C22H24F2O6/c2*1-29-19-11-13(3-6-17(19)23)9-15(5-8-21(25)26)16(22(27)28)10-14-4-7-18(24)20(12-14)30-2/h2*3-4,6-7,11-12,15-16H,5,8-10H2,1-2H3,(H,25,26)(H,27,28)/t2*15-,16-/m10/s1
InChIKeyNJODPIZDZXBNOD-GKDAVOHLSA-N
MW844.85 g/mol
LogP7.90
Rot. Bonds22

About (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid

(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid (PubChem CID 172869248) has the molecular formula C44H48F4O12 and a molecular weight of 844.85 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
PubChem CID172869248
Molecular FormulaC44H48F4O12
Molecular Weight844.85 g/mol
Exact Mass844.31
IUPAC Name(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid
SMILESCOc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F
InChIInChI=1S/2C22H24F2O6/c2*1-29-19-11-13(3-6-17(19)23)9-15(5-8-21(25)26)16(22(27)28)10-14-4-7-18(24)20(12-14)30-2/h2*3-4,6-7,11-12,15-16H,5,8-10H2,1-2H3,(H,25,26)(H,27,28)/t2*15-,16-/m10/s1
InChIKeyNJODPIZDZXBNOD-GKDAVOHLSA-N
XLogP7.90
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.85
LogP ≤ 57.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid with MolForge

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Related Compounds

(2S,3S)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(3,4-dihydroxy-5-methoxyphenyl)methyl]hexanedioic acid
CID 172870240
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
CID 172870226
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
1-amino-3-(4-fluoro-3-methoxyphenyl)propan-2-ol
CID 82397890
4-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]butanoic acid
CID 110834525
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
3-[[2-(4-fluoro-3-methoxyphenyl)acetyl]amino]-2-methylpropanoic acid
CID 110834529
1-(4-fluoro-3-methoxyphenyl)-N-methylpropan-2-amine
CID 69036284
2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
CID 83834776

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid (CID 172869248) is (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid is COc1cc(C[C@@H](CCC(=O)O)[C@@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F.COc1cc(C[C@H](CCC(=O)O)[C@H](Cc2ccc(F)c(OC)c2)C(=O)O)ccc1F.
What is the InChIKey of (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid?
The InChIKey is NJODPIZDZXBNOD-GKDAVOHLSA-N. The full InChI is InChI=1S/2C22H24F2O6/c2*1-29-19-11-13(3-6-17(19)23)9-15(5-8-21(25)26)16(22(27)28)10-14-4-7-18(24)20(12-14)30-2/h2*3-4,6-7,11-12,15-16H,5,8-10H2,1-2H3,(H,25,26)(H,27,28)/t2*15-,16-/m10/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid?
(2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid has a molecular weight of 844.85 g/mol, XLogP of 7.90, 22 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid;(2R,3R)-2,3-bis[(4-fluoro-3-methoxyphenyl)methyl]hexanedioic acid is sourced from PubChem (CID 172869248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).