(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

• ChemBase ID: 5016
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: N[C@H](C(=O)O)Cc1cccc2c1cccc2
• Canonical SMILES: OC(=O)[C@H](Cc1cccc2c1cccc2)N
• InChI: InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1
• InChIKey: OFYAYGJCPXRNBL-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(naphthalen-1-yl)propanoic acid
• IUPAC Traditional name: β-naphthylalanine
• Synonyms: (S)-α-Amino-1-naphthalenepropanoic acid; 3-(1-Naphthyl)-L-alanine; NAPHTHALEN-2-YL-3-ALANINE; (2R)-2-Amino-3-(naphth-1-yl)propionic acid; 3-(Naphth-1-yl)-D-alanine; 1-[(2R)-2-Amino-2-carboxyethyl]naphthalene; (2R)-2-Amino-3-(naphth-1-yl)propanoic acid; (S)-2-Amino-3-(naphthalen-1-yl)propanoic acid; (S)-α-Amino-1-naphthalenepropanoic acid; L-3-(1-NAPHTHYL)ALANINE

Database IDs

• CAS Number: 78306-92-0; 55516-54-6
• MDL Number: MFCD00066086; MFCD00038544
• Beilstein Number: 4352833
• PubChem SID: 99443836; 160968448
• PubChem CID: 2724883

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6140146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.19483837
• LogD (pH = 7.4): -0.19827187
• Log P: -0.19462584
• Molar Refractivity: 61.5665 cm^3
• Polarizability: 25.420156 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.44
• LOG S: -2.99
• Solubility (Water): 2.21e-01 g/l

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant/Keep Cold
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02151730

Crystalline

DrugBank - DB07365

Drug information: experimental