(2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid

• ChemBase ID: 141501
• Molecular Formular: C8H15NO4
• Molecular Mass: 189.209
• Monoisotopic Mass: 189.10010797
• SMILES: C1COC(O1)CCC[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](CCCC1OCCO1)N
• InChI: InChI=1S/C8H15NO4/c9-6(8(10)11)2-1-3-7-12-4-5-13-7/h6-7H,1-5,9H2,(H,10,11)/t6-/m0/s1
• InChIKey: RQULWPSGQYZREI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
• IUPAC Traditional name: (2S)-2-amino-5-(1,3-dioxolan-2-yl)pentanoic acid
• Synonyms: (S)-2-Amino-5-(1,3-dioxolan-2-yl)pentanoic acid; L-Allysine ethylene acetal; (S)-2-氨基-5-(1,3-二氧戊环-2-基)戊酸; L-醛赖氨酸乙烯乙缩醛

Database IDs

• CAS Number: 215054-80-1
• MDL Number: MFCD07778443
• PubChem SID: 162235735
• PubChem CID: 11041524

CALCULATED PROPERTIES

• Acid pKa: 2.1980772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.344383
• LogD (pH = 7.4): -2.347225
• Log P: -2.3443434
• Molar Refractivity: 44.8257 cm^3
• Polarizability: 18.257526 Å^3
• Polar Surface Area: 81.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D +4.0±0.3°, c = 1 in H2O

Safety Information

• German water hazard class: 1
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98% (TLC)
• Empirical Formula (Hill Notation): C8H15NO4

DETAILS

Sigma Aldrich - 714208

Packaging
250 mg in glass bottle