(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid

C12H16N2O4 — CID 107835782

IUPAC(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
SMILESNc1ccccc1CCC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9-4-2-1-3-8(9)5-6-11(16)14-7-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDFKFNXLJGFMBBB-JTQLQIEISA-N
MW252.27 g/mol
LogP-0.24
Rot. Bonds6

About (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid

(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 107835782) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
PubChem CID107835782
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
SMILESNc1ccccc1CCC(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O4/c13-9-4-2-1-3-8(9)5-6-11(16)14-7-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyDFKFNXLJGFMBBB-JTQLQIEISA-N
XLogP-0.24
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836360
3-(2-aminophenyl)-N-(4-hydroxy-2-phenylpentyl)propanamide;hydrochloride
CID 120611894
3-(2-aminophenyl)-N-(2-ethyl-4-hydroxybutyl)propanamide;hydrochloride
CID 120610920
3-(2-aminophenyl)-N-[2-(2,6-dichlorophenyl)propyl]propanamide
CID 120610293
3-(2-aminophenyl)-N-[2-(2-hydroxyethyl)-4-methylpentyl]propanamide
CID 120611754
3-(2-aminophenyl)-N-[2-(carbamoylamino)ethyl]propanamide
CID 83114772
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
3-(2-aminophenyl)-N-[2-(2,6-dichlorophenyl)propyl]propanamide;hydrochloride
CID 120610292
3-(2-aminophenyl)-N-(2-chloroprop-2-enyl)propanamide
CID 107273388
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
3-(2-aminophenyl)-N-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]propanamide;hydrochloride
CID 120610983
(2R)-2-[3-(2-aminophenyl)propanoylamino]-4-methylpentanoic acid
CID 107273040

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid (CID 107835782) is (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid is Nc1ccccc1CCC(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is DFKFNXLJGFMBBB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O4/c13-9-4-2-1-3-8(9)5-6-11(16)14-7-10(15)12(17)18/h1-4,10,15H,5-7,13H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107835782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).