(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid

C13H16N2O3 — CID 58271861

IUPAC(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
SMILESCC(=O)C/N=C/c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(16)7-15-8-11-4-2-10(3-5-11)6-12(14)13(17)18/h2-5,8,12H,6-7,14H2,1H3,(H,17,18)/b15-8+/t12-/m0/s1
InChIKeyORMXOEQFCVFSGA-AAWHYMEISA-N
MW248.28 g/mol
LogP0.65
Rot. Bonds6

About (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid

(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid (PubChem CID 58271861) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
PubChem CID58271861
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid
SMILESCC(=O)C/N=C/c1ccc(C[C@H](N)C(=O)O)cc1
InChIInChI=1S/C13H16N2O3/c1-9(16)7-15-8-11-4-2-10(3-5-11)6-12(14)13(17)18/h2-5,8,12H,6-7,14H2,1H3,(H,17,18)/b15-8+/t12-/m0/s1
InChIKeyORMXOEQFCVFSGA-AAWHYMEISA-N
XLogP0.65
TPSA92.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[4-(2-oxopropyliminomethyl)phenyl]propanoate
CID 58271847
methyl 2,5-dimethyl-4-oxo-6-[4-(2-oxopropyliminomethyl)phenyl]hexanoate
CID 58271858
2-amino-3-[4-[(E)-(formylhydrazinylidene)methyl]phenyl]propanoic acid
CID 59658380
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
2-amino-3-(4-methanimidoylphenyl)propanoic acid
CID 143283846
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
2-amino-3-[4-(3-oxobutyl)phenyl]propanoic acid
CID 59658427
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid (CID 58271861) is (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid is CC(=O)C/N=C/c1ccc(C[C@H](N)C(=O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid?
The InChIKey is ORMXOEQFCVFSGA-AAWHYMEISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)7-15-8-11-4-2-10(3-5-11)6-12(14)13(17)18/h2-5,8,12H,6-7,14H2,1H3,(H,17,18)/b15-8+/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid has a molecular weight of 248.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-(2-oxopropyliminomethyl)phenyl]propanoic acid is sourced from PubChem (CID 58271861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).