2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid

C16H22O7 — CID 21255641

IUPAC2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid
SMILESCC(COCc1ccccc1)(C(O)CO)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22O7/c1-16(13(18)8-17,12(15(21)22)7-14(19)20)10-23-9-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyPSUMMIIFAKDDPS-UHFFFAOYSA-N
MW326.34 g/mol
LogP0.74
Rot. Bonds10

About 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid

2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid (PubChem CID 21255641) has the molecular formula C16H22O7 and a molecular weight of 326.34 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid.

Molecular Properties

Compound Name2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid
PubChem CID21255641
Molecular FormulaC16H22O7
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid
SMILESCC(COCc1ccccc1)(C(O)CO)C(CC(=O)O)C(=O)O
InChIInChI=1S/C16H22O7/c1-16(13(18)8-17,12(15(21)22)7-14(19)20)10-23-9-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3,(H,19,20)(H,21,22)
InChIKeyPSUMMIIFAKDDPS-UHFFFAOYSA-N
XLogP0.74
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethyl-3-phenylmethoxypropanoic acid
CID 13478288
(4R)-5,5-dimethyl-6-phenylmethoxyhexane-1,2,4-triol
CID 163035504
2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
(2R)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 11344600
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
(2S)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 101086068
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
CID 134460062
(2S,3R)-3-fluoro-3-methyl-4-phenylmethoxybutan-2-ol
CID 121002722
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
benzyl (3R)-3-hydroxy-4,4-dimethylpentanoate
CID 11207095

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid?
The IUPAC name of 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid (CID 21255641) is 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid.
What is the SMILES notation for 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid?
The canonical SMILES for 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid is CC(COCc1ccccc1)(C(O)CO)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid?
The InChIKey is PSUMMIIFAKDDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7/c1-16(13(18)8-17,12(15(21)22)7-14(19)20)10-23-9-11-5-3-2-4-6-11/h2-6,12-13,17-18H,7-10H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid?
2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid has a molecular weight of 326.34 g/mol, XLogP of 0.74, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxy-2-methyl-1-phenylmethoxybutan-2-yl)butanedioic acid is sourced from PubChem (CID 21255641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).