(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid

C8H13NO4 — CID 91488828

IUPAC(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid
SMILESCC(=O)C/C(C)=N/[C@H](CO)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(3-6(2)11)9-7(4-10)8(12)13/h7,10H,3-4H2,1-2H3,(H,12,13)/b9-5+/t7-/m1/s1
InChIKeySYJRWRHGIDAMGJ-AJQDLKILSA-N
MW187.19 g/mol
LogP-0.13
Rot. Bonds5

About (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid

(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid (PubChem CID 91488828) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid
PubChem CID91488828
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid
SMILESCC(=O)C/C(C)=N/[C@H](CO)C(=O)O
InChIInChI=1S/C8H13NO4/c1-5(3-6(2)11)9-7(4-10)8(12)13/h7,10H,3-4H2,1-2H3,(H,12,13)/b9-5+/t7-/m1/s1
InChIKeySYJRWRHGIDAMGJ-AJQDLKILSA-N
XLogP-0.13
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid (CID 91488828) is (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid is CC(=O)C/C(C)=N/[C@H](CO)C(=O)O.
What is the InChIKey of (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid?
The InChIKey is SYJRWRHGIDAMGJ-AJQDLKILSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(3-6(2)11)9-7(4-10)8(12)13/h7,10H,3-4H2,1-2H3,(H,12,13)/b9-5+/t7-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid?
(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid is sourced from PubChem (CID 91488828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).