(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid

C7H13NO3 — CID 123701182

IUPAC(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid
SMILESCC(C)=N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H13NO3/c1-4(2)8-6(5(3)9)7(10)11/h5-6,9H,1-3H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyNGGNUKFJMBSRKG-RITPCOANSA-N
MW159.18 g/mol
LogP0.30
Rot. Bonds3

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

(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid (PubChem CID 123701182) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid
PubChem CID123701182
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid
SMILESCC(C)=N[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C7H13NO3/c1-4(2)8-6(5(3)9)7(10)11/h5-6,9H,1-3H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyNGGNUKFJMBSRKG-RITPCOANSA-N
XLogP0.30
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid (CID 123701182) is (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid is CC(C)=N[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid?
The InChIKey is NGGNUKFJMBSRKG-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO3/c1-4(2)8-6(5(3)9)7(10)11/h5-6,9H,1-3H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid has a molecular weight of 159.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid is sourced from PubChem (CID 123701182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).