2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

C19H31NO8 — CID 86624368

IUPAC2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C4H6O6/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;5-1(3(7)8)2(6)4(9)10/h7-10,12,17H,6,11H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15-;/m0./s1
InChIKeyXFYQHRBHAYTWAU-NXCSSKFKSA-N
MW401.46 g/mol
LogP0.37
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (PubChem CID 86624368) has the molecular formula C19H31NO8 and a molecular weight of 401.46 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
PubChem CID86624368
Molecular FormulaC19H31NO8
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
SMILESCC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H25NO2.C4H6O6/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;5-1(3(7)8)2(6)4(9)10/h7-10,12,17H,6,11H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15-;/m0./s1
InChIKeyXFYQHRBHAYTWAU-NXCSSKFKSA-N
XLogP0.37
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;hydrochloride
CID 67043376
bis(4-methylphenyl) (2S,3S)-2,3-dihydroxybutanedioate;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 11988786
4-[(2R,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 91443203
2-acetyloxybenzoic acid;(2R,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
CID 160584558
(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol;[(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl] N-phenylcarbamate
CID 159218124
[3-[(2R,3S)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenyl] N-(4-propan-2-ylphenyl)carbamate
CID 68830502
3-(3-methoxyphenyl)-2-methylpentan-3-ol;N-methylmethanamine
CID 68829384
(2R,3R)-1-(dimethylamino)-2-methyl-3-(3-methylsulfanylphenyl)pentan-3-ol;hydrochloride
CID 162309732
5-(dimethylamino)-3-(3-methoxyphenyl)-2-methylhexan-3-ol
CID 90977706
1-(dimethylamino)-3-[(3-methoxyphenyl)methyl]-2-methylpentan-3-ol
CID 174842285
1-(dimethylamino)-2-methyl-3-(3-prop-2-enylphenyl)pentan-3-ol
CID 142838917
3-[(2R,3R)-1-(dimethylamino)-3-hydroxy-2-methylpentan-3-yl]phenol;methane;(2R)-2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 161129604

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The IUPAC name of 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol (CID 86624368) is 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is CC[C@@](O)(c1cccc(OC)c1)[C@@H](C)CN(C)C.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
The InChIKey is XFYQHRBHAYTWAU-NXCSSKFKSA-N. The full InChI is InChI=1S/C15H25NO2.C4H6O6/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5;5-1(3(7)8)2(6)4(9)10/h7-10,12,17H,6,11H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t12-,15-;/m0./s1.
What are the key properties of 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol?
2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol has a molecular weight of 401.46 g/mol, XLogP of 0.37, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;(2S,3S)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol is sourced from PubChem (CID 86624368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).