(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid

C20H18O8 — CID 13457866

IUPAC(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
SMILESCc1ccc(OC(=O)[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)28-16(18(23)24)15(17(21)22)20(26)27-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyQENPCAQZMINRPG-HOTGVXAUSA-N
MW386.36 g/mol
LogP2.22
Rot. Bonds7

About (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid

(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid (PubChem CID 13457866) has the molecular formula C20H18O8 and a molecular weight of 386.36 g/mol. Its IUPAC name is (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid.

Molecular Properties

Compound Name(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
PubChem CID13457866
Molecular FormulaC20H18O8
Molecular Weight386.36 g/mol
Exact Mass386.10
IUPAC Name(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid
SMILESCc1ccc(OC(=O)[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1
InChIInChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)28-16(18(23)24)15(17(21)22)20(26)27-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1
InChIKeyQENPCAQZMINRPG-HOTGVXAUSA-N
XLogP2.22
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 11714845
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
2,3-bis[(4-methylbenzoyl)oxy]pentanoic acid
CID 169173858
2,3-bis[(4-methoxybenzoyl)oxy]butanedioic acid
CID 10273497
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(2R,3R)-4-[2-(4-methoxybenzoyl)hydrazinyl]-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126382064
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;3-methylpyridine
CID 69400823

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid?
The IUPAC name of (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid (CID 13457866) is (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid.
What is the SMILES notation for (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid?
The canonical SMILES for (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid is Cc1ccc(OC(=O)[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid?
The InChIKey is QENPCAQZMINRPG-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H18O8/c1-11-3-7-13(8-4-11)19(25)28-16(18(23)24)15(17(21)22)20(26)27-14-9-5-12(2)6-10-14/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid?
(2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid has a molecular weight of 386.36 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(4-methylbenzoyl)oxy-3-(4-methylphenoxy)carbonylbutanedioic acid is sourced from PubChem (CID 13457866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).