(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid

C13H17NO6 — CID 71428843

IUPAC(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid
SMILESCN(C[C@H](O)c1cccc(O)c1)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6/c1-14(10(13(19)20)6-12(17)18)7-11(16)8-3-2-4-9(15)5-8/h2-5,10-11,15-16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyNILXUFZCPICFBR-QWRGUYRKSA-N
MW283.28 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid

(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid (PubChem CID 71428843) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid
PubChem CID71428843
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid
SMILESCN(C[C@H](O)c1cccc(O)c1)[C@@H](CC(=O)O)C(=O)O
InChIInChI=1S/C13H17NO6/c1-14(10(13(19)20)6-12(17)18)7-11(16)8-3-2-4-9(15)5-8/h2-5,10-11,15-16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1
InChIKeyNILXUFZCPICFBR-QWRGUYRKSA-N
XLogP0.29
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylcarbamic acid
CID 67420413
2-[[2-(3-fluorophenyl)-2-hydroxyethyl]-methylamino]propanoic acid
CID 138003566
3-(3-hydroxyphenyl)-3-methoxypropanoic acid
CID 83831133
3-[2-[benzyl(trideuteriomethyl)amino]-1-hydroxyethyl]phenol
CID 71313919
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
(3R)-3-(3-hydroxyphenyl)hex-4-enoic acid
CID 67430735
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
2-[(3-bromophenyl)methyl-methylamino]butanedioic acid
CID 115144422
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
3-(1-hydroxy-2-methylsulfonylethyl)phenol
CID 115029574
[3-hydroxy-3-(3-hydroxyphenyl)propyl]carbamic acid
CID 67296637
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid?
The IUPAC name of (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid (CID 71428843) is (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid is CN(C[C@H](O)c1cccc(O)c1)[C@@H](CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid?
The InChIKey is NILXUFZCPICFBR-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO6/c1-14(10(13(19)20)6-12(17)18)7-11(16)8-3-2-4-9(15)5-8/h2-5,10-11,15-16H,6-7H2,1H3,(H,17,18)(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid?
(2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid has a molecular weight of 283.28 g/mol, XLogP of 0.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]butanedioic acid is sourced from PubChem (CID 71428843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).