2-amino-4-(3-formylphenyl)butanoic acid

C11H13NO3 — CID 118608231

IUPAC2-amino-4-(3-formylphenyl)butanoic acid
SMILESNC(CCc1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C11H13NO3/c12-10(11(14)15)5-4-8-2-1-3-9(6-8)7-13/h1-3,6-7,10H,4-5,12H2,(H,14,15)
InChIKeyHIDQDXXXLJTKHN-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.84
Rot. Bonds5

About 2-amino-4-(3-formylphenyl)butanoic acid

2-amino-4-(3-formylphenyl)butanoic acid (PubChem CID 118608231) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 2-amino-4-(3-formylphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(3-formylphenyl)butanoic acid
PubChem CID118608231
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name2-amino-4-(3-formylphenyl)butanoic acid
SMILESNC(CCc1cccc(C=O)c1)C(=O)O
InChIInChI=1S/C11H13NO3/c12-10(11(14)15)5-4-8-2-1-3-9(6-8)7-13/h1-3,6-7,10H,4-5,12H2,(H,14,15)
InChIKeyHIDQDXXXLJTKHN-UHFFFAOYSA-N
XLogP0.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
3-(3-oxobutyl)benzaldehyde
CID 11137650
3-(4-methylpentyl)benzaldehyde
CID 139685907
2-amino-5-(3-methylphenyl)pentanoic acid
CID 69496067
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
2-amino-5-(3-bromophenyl)pentanoic acid
CID 83664408
(2R)-2-amino-4-(4-iodophenyl)butanoic acid
CID 172894210
3-(2-oxoethyl)benzaldehyde
CID 54321672
2-(3-formylphenyl)ethanethioamide
CID 88975492
3-amino-5-phenylpentan-2-one;propane
CID 143988472
2-amino-7-phenylheptanoic acid
CID 85132413

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-formylphenyl)butanoic acid?
The IUPAC name of 2-amino-4-(3-formylphenyl)butanoic acid (CID 118608231) is 2-amino-4-(3-formylphenyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(3-formylphenyl)butanoic acid?
The canonical SMILES for 2-amino-4-(3-formylphenyl)butanoic acid is NC(CCc1cccc(C=O)c1)C(=O)O.
What is the InChIKey of 2-amino-4-(3-formylphenyl)butanoic acid?
The InChIKey is HIDQDXXXLJTKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c12-10(11(14)15)5-4-8-2-1-3-9(6-8)7-13/h1-3,6-7,10H,4-5,12H2,(H,14,15).
What are the key properties of 2-amino-4-(3-formylphenyl)butanoic acid?
2-amino-4-(3-formylphenyl)butanoic acid has a molecular weight of 207.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-formylphenyl)butanoic acid is sourced from PubChem (CID 118608231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).