(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid

C19H23NO4 — CID 7392572

IUPAC(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
SMILESCCCC(=O)[C@H]1C(=O)C[C@@H](c2ccccc2)C/C1=N\[C@H](C)C(=O)O
InChIInChI=1S/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-9,12,14,18H,3,7,10-11H2,1-2H3,(H,23,24)/b20-15+/t12-,14+,18+/m1/s1
InChIKeyBJZMCXHEQDFLEI-LBROWRHRSA-N
MW329.40 g/mol
LogP3.03
Rot. Bonds6

About (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid

(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid (PubChem CID 7392572) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
PubChem CID7392572
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
SMILESCCCC(=O)[C@H]1C(=O)C[C@@H](c2ccccc2)C/C1=N\[C@H](C)C(=O)O
InChIInChI=1S/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-9,12,14,18H,3,7,10-11H2,1-2H3,(H,23,24)/b20-15+/t12-,14+,18+/m1/s1
InChIKeyBJZMCXHEQDFLEI-LBROWRHRSA-N
XLogP3.03
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.03
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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Related Compounds

2-butanoyl-5-(4-hydroxyphenyl)cyclohexane-1,3-dione
CID 52950763
2-[[2-(1-hydroxypropylidene)-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 137186986
5-[3-(3,5-dioxo-4-propanoylcyclohexyl)phenyl]-2-propanoylcyclohexane-1,3-dione
CID 54203960
cis-(2R,5R)-3-[2-(1H-benzimidazol-2-yl)ethylimino]-5-phenyl-2-propanoylcyclohexan-1-one
CID 7305776
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
2-butanoyl-5-(2-methoxyquinolin-3-yl)cyclohexane-1,3-dione
CID 86097074
2-[3-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanoyl]-5-phenylcyclohexane-1,3-dione
CID 15571368
2-butanoylcyclopentane-1,3-dione
CID 18504539
2-[N-[2-(2-methyl-1H-indol-3-yl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288659
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
2-[C-butyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]carbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7288663
2-butanoyl-5-(2-methyl-1-sulfanylbutyl)cyclohexane-1,3-dione
CID 175109833

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid (CID 7392572) is (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid is CCCC(=O)[C@H]1C(=O)C[C@@H](c2ccccc2)C/C1=N\[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
The InChIKey is BJZMCXHEQDFLEI-LBROWRHRSA-N. The full InChI is InChI=1S/C19H23NO4/c1-3-7-16(21)18-15(20-12(2)19(23)24)10-14(11-17(18)22)13-8-5-4-6-9-13/h4-6,8-9,12,14,18H,3,7,10-11H2,1-2H3,(H,23,24)/b20-15+/t12-,14+,18+/m1/s1.
What are the key properties of (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid?
(2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,5S)-2-butanoyl-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 7392572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).