(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid

C18H18O6 — CID 69402969

IUPAC(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
SMILESCc1ccccc1O[C@H](C(=O)O)[C@H](Oc1ccccc1C)C(=O)O
InChIInChI=1S/C18H18O6/c1-11-7-3-5-9-13(11)23-15(17(19)20)16(18(21)22)24-14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyOPVIWPQUFQFAJZ-HOTGVXAUSA-N
MW330.34 g/mol
LogP2.67
Rot. Bonds7

About (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid

(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid (PubChem CID 69402969) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
PubChem CID69402969
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Name(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid
SMILESCc1ccccc1O[C@H](C(=O)O)[C@H](Oc1ccccc1C)C(=O)O
InChIInChI=1S/C18H18O6/c1-11-7-3-5-9-13(11)23-15(17(19)20)16(18(21)22)24-14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1
InChIKeyOPVIWPQUFQFAJZ-HOTGVXAUSA-N
XLogP2.67
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenoxy)-3-oxobutanoic acid
CID 14229589
ethane;(2R)-2-(2-methylphenoxy)butanoic acid
CID 143919968
2-(2-methylphenoxy)-3-(propan-2-ylamino)propanoic acid
CID 112518216
2-bromo-2-(2-methylphenoxy)-1-phenylethanone
CID 21326049
(2S)-2-(2-methylphenoxy)propanoate
CID 6957172
4-bromo-2,2-dimethyl-4-(2-methylphenoxy)-3-oxobutanoic acid
CID 20538631
1-bromo-3,3-dimethyl-1-(2-methylphenoxy)butan-2-one
CID 21326042
(2S)-3-(2-ethylphenyl)-2-(2-methylphenoxy)propanoic acid
CID 100529624
(2R)-2-(2-methylphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525412
2-[2-(methoxyiminomethyl)phenyl]-2-(2-methylphenoxy)acetic acid
CID 140999214
(2S)-3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 100533098
3-(2-chlorophenyl)-2-(2-methylphenoxy)propanoic acid
CID 133245331

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid?
The IUPAC name of (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid (CID 69402969) is (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid.
What is the SMILES notation for (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid?
The canonical SMILES for (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid is Cc1ccccc1O[C@H](C(=O)O)[C@H](Oc1ccccc1C)C(=O)O.
What is the InChIKey of (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid?
The InChIKey is OPVIWPQUFQFAJZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H18O6/c1-11-7-3-5-9-13(11)23-15(17(19)20)16(18(21)22)24-14-10-6-4-8-12(14)2/h3-10,15-16H,1-2H3,(H,19,20)(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid?
(2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid has a molecular weight of 330.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis(2-methylphenoxy)butanedioic acid is sourced from PubChem (CID 69402969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).