(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid

C5H11NO4 — CID 54383324

IUPAC(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NCO)C(=O)O
InChIInChI=1S/C5H11NO4/c1-3(8)4(5(9)10)6-2-7/h3-4,6-8H,2H2,1H3,(H,9,10)/t3-,4+/m1/s1
InChIKeyVBMKLMZAAICVJG-DMTCNVIQSA-N
MW149.15 g/mol
LogP-1.64
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid (PubChem CID 54383324) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
PubChem CID54383324
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NCO)C(=O)O
InChIInChI=1S/C5H11NO4/c1-3(8)4(5(9)10)6-2-7/h3-4,6-8H,2H2,1H3,(H,9,10)/t3-,4+/m1/s1
InChIKeyVBMKLMZAAICVJG-DMTCNVIQSA-N
XLogP-1.64
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 5-1.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-hydroxy-2-(sulfanylmethylamino)butanoic acid
CID 87314479
(2S)-3-hydroxy-2-(2-methylpropylamino)butanoic acid
CID 139430355
(2S,3R)-3-hydroxy-2-(2-oxoethylamino)butanoic acid
CID 88693917
2-[(2-amino-2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 90020733
(3S)-3-hydroxy-2-(methylamino)butanoic acid
CID 130189259
(2R,3S)-2-acetamido-3-hydroxybutanoic acid
CID 11062687
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
(3R)-2-formamido-3-hydroxybutanoic acid
CID 154963962
3-hydroxy-2-(2-oxohydrazinyl)butanoic acid
CID 134347170
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357
(2S,3R)-2-(2,3-dihydroxypropoxyamino)-3-hydroxybutanoic acid
CID 87925578
(2S,3R)-2-(benzylamino)-3-hydroxybutanoic acid;(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
CID 158563738

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid (CID 54383324) is (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid is C[C@@H](O)[C@H](NCO)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid?
The InChIKey is VBMKLMZAAICVJG-DMTCNVIQSA-N. The full InChI is InChI=1S/C5H11NO4/c1-3(8)4(5(9)10)6-2-7/h3-4,6-8H,2H2,1H3,(H,9,10)/t3-,4+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid has a molecular weight of 149.15 g/mol, XLogP of -1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(hydroxymethylamino)butanoic acid is sourced from PubChem (CID 54383324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).