(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid

C22H26O8 — CID 10693323

IUPAC(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC
InChIInChI=1S/C22H26O8/c1-27-17-7-5-13(11-19(17)29-3)9-15(21(23)24)16(22(25)26)10-14-6-8-18(28-2)20(12-14)30-4/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyNCLKBTXJCZVFDN-HZPDHXFCSA-N
MW418.44 g/mol
LogP2.91
Rot. Bonds11

About (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid

(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid (PubChem CID 10693323) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
PubChem CID10693323
Molecular FormulaC22H26O8
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
SMILESCOc1ccc(C[C@@H](C(=O)O)[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC
InChIInChI=1S/C22H26O8/c1-27-17-7-5-13(11-19(17)29-3)9-15(21(23)24)16(22(25)26)10-14-6-8-18(28-2)20(12-14)30-4/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1
InChIKeyNCLKBTXJCZVFDN-HZPDHXFCSA-N
XLogP2.91
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 84752900
(2R)-2-cyano-3-(3,4-dimethoxyphenyl)propanoic acid
CID 27282038
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
(2S)-2-azido-3-(3,4-dimethoxyphenyl)propanoic acid
CID 170206391
3-chloro-4-(3,4-dimethoxyphenyl)butan-2-one
CID 82185003

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid?
The IUPAC name of (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid (CID 10693323) is (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid is COc1ccc(C[C@@H](C(=O)O)[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)O)cc1OC.
What is the InChIKey of (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid?
The InChIKey is NCLKBTXJCZVFDN-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H26O8/c1-27-17-7-5-13(11-19(17)29-3)9-15(21(23)24)16(22(25)26)10-14-6-8-18(28-2)20(12-14)30-4/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,23,24)(H,25,26)/t15-,16-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid?
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid has a molecular weight of 418.44 g/mol, XLogP of 2.91, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid is sourced from PubChem (CID 10693323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).