(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid

C16H26N2O6 — CID 158563738

IUPAC(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO3.C5H11NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9;1-3(7)4(6-2)5(8)9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15);3-4,6-7H,1-2H3,(H,8,9)/t8-,10+;3-,4+/m11/s1
InChIKeyHRFBOWZJZUSWSE-BZZXPROXSA-N
MW342.39 g/mol
LogP-0.35
Rot. Bonds8

About (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid

(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid (PubChem CID 158563738) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
PubChem CID158563738
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
SMILESCN[C@H](C(=O)O)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO3.C5H11NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9;1-3(7)4(6-2)5(8)9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15);3-4,6-7H,1-2H3,(H,8,9)/t8-,10+;3-,4+/m11/s1
InChIKeyHRFBOWZJZUSWSE-BZZXPROXSA-N
XLogP-0.35
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.39
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
(2S)-2-(benzylamino)-3-phenylbutanoic acid
CID 141046976
(2R,3R)-2-(benzylamino)-3-methylpent-4-enoic acid
CID 124634030
(3S,4R)-4-hydroxy-3-(methylamino)-1-phenylpentan-2-one
CID 23519310
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(3R,4R)-3-(benzylamino)-4-hydroxypentanoic acid
CID 141366612
(2S)-2-(benzylamino)-3-methylbutanethioic S-acid
CID 102042242
2-(benzylamino)-2-hydroxyacetic acid
CID 163519207
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2R)-4-acetyloxy-2-(benzylamino)-3-methyl-4-oxobutanoic acid
CID 174279666

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid?
The IUPAC name of (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid (CID 158563738) is (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid?
The canonical SMILES for (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid is CN[C@H](C(=O)O)[C@@H](C)O.C[C@@H](O)[C@H](NCc1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid?
The InChIKey is HRFBOWZJZUSWSE-BZZXPROXSA-N. The full InChI is InChI=1S/C11H15NO3.C5H11NO3/c1-8(13)10(11(14)15)12-7-9-5-3-2-4-6-9;1-3(7)4(6-2)5(8)9/h2-6,8,10,12-13H,7H2,1H3,(H,14,15);3-4,6-7H,1-2H3,(H,8,9)/t8-,10+;3-,4+/m11/s1.
What are the key properties of (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid?
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid has a molecular weight of 342.39 g/mol, XLogP of -0.35, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid is sourced from PubChem (CID 158563738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).