(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid

C9H15NO5 — CID 57065427

IUPAC(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
SMILESCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H15NO5/c1-5(4-7(12)15-3)10-8(6(2)11)9(13)14/h6,8,11H,4H2,1-3H3,(H,13,14)/b10-5+/t6-,8+/m1/s1
InChIKeyVZBPDDLDVTXYSF-YTMPCORTSA-N
MW217.22 g/mol
LogP-0.16
Rot. Bonds5

About (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid

(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid (PubChem CID 57065427) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
PubChem CID57065427
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
SMILESCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C9H15NO5/c1-5(4-7(12)15-3)10-8(6(2)11)9(13)14/h6,8,11H,4H2,1-3H3,(H,13,14)/b10-5+/t6-,8+/m1/s1
InChIKeyVZBPDDLDVTXYSF-YTMPCORTSA-N
XLogP-0.16
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid (CID 57065427) is (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid is COC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid?
The InChIKey is VZBPDDLDVTXYSF-YTMPCORTSA-N. The full InChI is InChI=1S/C9H15NO5/c1-5(4-7(12)15-3)10-8(6(2)11)9(13)14/h6,8,11H,4H2,1-3H3,(H,13,14)/b10-5+/t6-,8+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid is sourced from PubChem (CID 57065427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).