(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid

C13H19NO4 — CID 7099296

IUPAC(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCCCC(=O)[C@@H]1C(=O)CCC/C1=N\[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,12H,3-7H2,1-2H3,(H,17,18)/b14-9+/t8-,12+/m0/s1
InChIKeyAKMADOLBDPDIKL-AEOWBMDLSA-N
MW253.30 g/mol
LogP1.64
Rot. Bonds5

About (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid

(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid (PubChem CID 7099296) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid
PubChem CID7099296
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCCCC(=O)[C@@H]1C(=O)CCC/C1=N\[C@@H](C)C(=O)O
InChIInChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,12H,3-7H2,1-2H3,(H,17,18)/b14-9+/t8-,12+/m0/s1
InChIKeyAKMADOLBDPDIKL-AEOWBMDLSA-N
XLogP1.64
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid (CID 7099296) is (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid is CCCC(=O)[C@@H]1C(=O)CCC/C1=N\[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid?
The InChIKey is AKMADOLBDPDIKL-AEOWBMDLSA-N. The full InChI is InChI=1S/C13H19NO4/c1-3-5-10(15)12-9(6-4-7-11(12)16)14-8(2)13(17)18/h8,12H,3-7H2,1-2H3,(H,17,18)/b14-9+/t8-,12+/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid?
(2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-butanoyl-3-oxocyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 7099296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).