(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid

C20H22O6 — CID 172870226

IUPAC(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H22O6/c21-16-6-1-13(2-7-16)11-15(5-10-19(23)24)18(20(25)26)12-14-3-8-17(22)9-4-14/h1-4,6-9,15,18,21-22H,5,10-12H2,(H,23,24)(H,25,26)/t15-,18-/m0/s1
InChIKeyVPQZCYXLVKJBHN-YJBOKZPZSA-N
MW358.39 g/mol
LogP3.06
Rot. Bonds9

About (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid

(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid (PubChem CID 172870226) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
PubChem CID172870226
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid
SMILESO=C(O)CC[C@@H](Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C20H22O6/c21-16-6-1-13(2-7-16)11-15(5-10-19(23)24)18(20(25)26)12-14-3-8-17(22)9-4-14/h1-4,6-9,15,18,21-22H,5,10-12H2,(H,23,24)(H,25,26)/t15-,18-/m0/s1
InChIKeyVPQZCYXLVKJBHN-YJBOKZPZSA-N
XLogP3.06
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(2R,3R)-2,3-bis[(3,4,5-trihydroxyphenyl)methyl]hexanedioic acid
CID 172870233
(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
(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
2-amino-3-(4-hydroxyphenyl)propanoic acid;2-aminopentanedioic acid;2-amino-3-phenylpropanoic acid;aniline
CID 174917493
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22700150
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
(4R)-4-[(4-aminophenyl)methyl]-5-methylhexanoic acid
CID 88973344
2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]butanedioic acid
CID 18220465
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 22699837
(2R)-2-aminopentanedioic acid;3-(4-hydroxyphenyl)propanoic acid;2-phenylethanamine
CID 67111402
4-(2-methylpropyl)phenol;propanoic acid
CID 174874916

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid (CID 172870226) is (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid is O=C(O)CC[C@@H](Cc1ccc(O)cc1)[C@H](Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid?
The InChIKey is VPQZCYXLVKJBHN-YJBOKZPZSA-N. The full InChI is InChI=1S/C20H22O6/c21-16-6-1-13(2-7-16)11-15(5-10-19(23)24)18(20(25)26)12-14-3-8-17(22)9-4-14/h1-4,6-9,15,18,21-22H,5,10-12H2,(H,23,24)(H,25,26)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid?
(2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid has a molecular weight of 358.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(4-hydroxyphenyl)methyl]hexanedioic acid is sourced from PubChem (CID 172870226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).