(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid

C10H17NO5 — CID 56630706

IUPAC(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h7,9,12H,4-5H2,1-3H3,(H,14,15)/b11-6+/t7-,9+/m1/s1
InChIKeyZXAZFDWKESEION-WOIMXHLHSA-N
MW231.25 g/mol
LogP0.23
Rot. Bonds6

About (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid

(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid (PubChem CID 56630706) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid
PubChem CID56630706
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O
InChIInChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h7,9,12H,4-5H2,1-3H3,(H,14,15)/b11-6+/t7-,9+/m1/s1
InChIKeyZXAZFDWKESEION-WOIMXHLHSA-N
XLogP0.23
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.23
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)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid (CID 56630706) is (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid is CCOC(=O)C/C(C)=N/[C@H](C(=O)O)[C@@H](C)O.
What is the InChIKey of (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid?
The InChIKey is ZXAZFDWKESEION-WOIMXHLHSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-16-8(13)5-6(2)11-9(7(3)12)10(14)15/h7,9,12H,4-5H2,1-3H3,(H,14,15)/b11-6+/t7-,9+/m1/s1.
What are the key properties of (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid?
(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 56630706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).