(2S)-2-amino-4-[(naphthalen-1-yl)carbamoyl]butanoic acid hydrate

• ChemBase ID: 107758
• Molecular Formular: C15H18N2O4
• Molecular Mass: 290.31442
• Monoisotopic Mass: 290.12665707
• SMILES: O.N[C@@H](CCC(=O)Nc1cccc2c1cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1cccc2c1cccc2)CC[C@@H](C(=O)O)N.O
• InChI: InChI=1S/C15H16N2O3.H2O/c16-12(15(19)20)8-9-14(18)17-13-7-3-5-10-4-1-2-6-11(10)13;/h1-7,12H,8-9,16H2,(H,17,18)(H,19,20);1H2/t12-;/m0./s1
• InChIKey: QJIBNSSNADIAKZ-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(naphthalen-1-yl)carbamoyl]butanoic acid hydrate
• IUPAC Traditional name: (2S)-2-amino-4-[(naphthalen-1-yl)carbamoyl]butanoic acid hydrate
• Synonyms: γ-L-GLUTAMYL-α-NAPHTHYLAMINE; L-Glutamic acid γ-(α-naphthylamide) monohydrate; L-谷氨酸 γ-(α-萘胺) 一水合物

Database IDs

• CAS Number: 81012-91-1
• MDL Number: MFCD00149245
• PubChem SID: 24895319; 162093778
• PubChem CID: 24208888

CALCULATED PROPERTIES

• Acid pKa: 2.1297143
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.77039826
• LogD (pH = 7.4): -0.7751814
• Log P: -0.77043
• Molar Refractivity: 76.0152 cm^3
• Polarizability: 30.271336 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 22-36
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H16N2O3 · H2O

DETAILS

MP Biomedicals - 05204919

MP Biomedicals Rare Chemical collection