(2S,3R)-2-amino-3-hydroxybutanoic acid

C20H45N5O15 — CID 158974218

IUPAC(2S,3R)-2-amino-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/5C4H9NO3/c5*1-2(6)3(5)4(7)8/h5*2-3,6H,5H2,1H3,(H,7,8)/t5*2-,3+/m11111/s1
InChIKeyJOEKFPICQLTPHU-APCQSPEESA-N
MW595.60 g/mol
LogP-6.10
Rot. Bonds10

About (2S,3R)-2-amino-3-hydroxybutanoic acid

(2S,3R)-2-amino-3-hydroxybutanoic acid (PubChem CID 158974218) has the molecular formula C20H45N5O15 and a molecular weight of 595.60 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxybutanoic acid
PubChem CID158974218
Molecular FormulaC20H45N5O15
Molecular Weight595.60 g/mol
Exact Mass595.29
IUPAC Name(2S,3R)-2-amino-3-hydroxybutanoic acid
SMILESC[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/5C4H9NO3/c5*1-2(6)3(5)4(7)8/h5*2-3,6H,5H2,1H3,(H,7,8)/t5*2-,3+/m11111/s1
InChIKeyJOEKFPICQLTPHU-APCQSPEESA-N
XLogP-6.10
TPSA417.75 Ų
H-Bond Donors15
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 5-6.10
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1015

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Related Compounds

(2S,3S)-2-amino-3-hydroxybutanoic acid;hydrochloride
CID 122360052
2-amino-3-hydroxybutanoic acid;selane
CID 174980406
2-amino-3-hydroxybutanoic acid;urea
CID 174908114
CID 87185843
CID 87185843
2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-methylbutanoic acid
CID 146265314
potassium;sodium;2-amino-3-hydroxybutanoic acid;hydride
CID 175449231
(2R,3S)-2-amino-3-hydroxybutanoic acid;(2R)-2-amino-3-hydroxypropanoic acid
CID 87257146
(2S,3R)-2-amino-3-hydroxybutanoic acid;propan-1-ol
CID 174830417
2-amino-3-hydroxybutanoic acid;2-amino-3-methylpentanoic acid
CID 22316344
(2R)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 89103200
(2S,3S)-2-amino-4-hydroxy-3-methylpentanoic acid
CID 55283948
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-aminopropanoic acid
CID 87194816

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid (CID 158974218) is (2S,3R)-2-amino-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid is C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.C[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid?
The InChIKey is JOEKFPICQLTPHU-APCQSPEESA-N. The full InChI is InChI=1S/5C4H9NO3/c5*1-2(6)3(5)4(7)8/h5*2-3,6H,5H2,1H3,(H,7,8)/t5*2-,3+/m11111/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid?
(2S,3R)-2-amino-3-hydroxybutanoic acid has a molecular weight of 595.60 g/mol, XLogP of -6.10, 10 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxybutanoic acid is sourced from PubChem (CID 158974218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).