(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid

C13H18N2O4 — CID 107836360

IUPAC(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESNc1ccccc1CCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-9(10)5-6-12(17)15-8-7-11(16)13(18)19/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyZJVZDJSGSFBNMG-NSHDSACASA-N
MW266.30 g/mol
LogP0.15
Rot. Bonds7

About (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid

(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid (PubChem CID 107836360) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
PubChem CID107836360
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
SMILESNc1ccccc1CCC(=O)NCC[C@H](O)C(=O)O
InChIInChI=1S/C13H18N2O4/c14-10-4-2-1-3-9(10)5-6-12(17)15-8-7-11(16)13(18)19/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyZJVZDJSGSFBNMG-NSHDSACASA-N
XLogP0.15
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.15
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)-3-[3-(2-aminophenyl)propanoylamino]-2-hydroxypropanoic acid
CID 107835782
3-(2-aminophenyl)-N-[2-(carbamoylamino)ethyl]propanamide
CID 83114772
4-[3-(4-aminophenyl)propanoylamino]-2-hydroxybutanoic acid
CID 107836146
N-(2-acetamidoethyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120608123
3-(2-aminophenyl)-N-(5-phenylpentyl)propanamide
CID 120610401
N-(3-acetamidopropyl)-3-(2-aminophenyl)propanamide;hydrochloride
CID 120609121
3-(2-aminophenyl)-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 120608352
3-(2-aminophenyl)-N-[2-(N-methylanilino)ethyl]propanamide
CID 120612175
3-(2-aminophenyl)-N-[3-(dimethylamino)-3-oxopropyl]propanamide;hydrochloride
CID 120609267
3-(2-aminophenyl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 120610880
3-(2-aminophenyl)-N-(3-propan-2-yloxypropyl)propanamide
CID 107272988
3-(2-aminophenyl)-N-[2-(N-methylanilino)ethyl]propanamide;dihydrochloride
CID 120612174

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The IUPAC name of (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid (CID 107836360) is (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid.
What is the SMILES notation for (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The canonical SMILES for (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid is Nc1ccccc1CCC(=O)NCC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
The InChIKey is ZJVZDJSGSFBNMG-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O4/c14-10-4-2-1-3-9(10)5-6-12(17)15-8-7-11(16)13(18)19/h1-4,11,16H,5-8,14H2,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid?
(2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(2-aminophenyl)propanoylamino]-2-hydroxybutanoic acid is sourced from PubChem (CID 107836360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).