(2S)-2-(dipropylamino)propanoic acid

• ChemBase ID: 146311
• Molecular Formular: C9H19NO2
• Molecular Mass: 173.25266
• Monoisotopic Mass: 173.14157885
• SMILES: CCCN(CCC)[C@@H](C)C(=O)O
• Canonical SMILES: CCCN([C@H](C(=O)O)C)CCC
• InChI: InChI=1S/C9H19NO2/c1-4-6-10(7-5-2)8(3)9(11)12/h8H,4-7H2,1-3H3,(H,11,12)/t8-/m0/s1
• InChIKey: GZRZQYMPUHUFSQ-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(dipropylamino)propanoic acid
• IUPAC Traditional name: (2S)-2-(dipropylamino)propanoic acid
• Synonyms: (S)-(+)-N,N-Dipropylalanine; N,N-Dipropyl-L-alanine; (S)-(+)-N,N-二丙基丙氨酸; N,N-二丙基-L-丙氨酸

Database IDs

• CAS Number: 81854-56-0
• MDL Number: MFCD00010823
• PubChem SID: 24858057; 162240509
• PubChem CID: 14274716

CALCULATED PROPERTIES

• Acid pKa: 2.208254
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7352841
• LogD (pH = 7.4): -0.73519224
• Log P: -0.73514086
• Molar Refractivity: 49.1118 cm^3
• Polarizability: 19.344717 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-95 °C(lit.)
• Optical Rotation: [α]20/D +15.6°, c = 2 in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH[N(CH2CH2CH3)2]CO2H

DETAILS

Sigma Aldrich - 299715

Packaging
1 g in glass bottle