2-[2-(2-amino-3-hydroxypropanamido)-3-hydroxypropanamido]-3-hydroxypropanoic acid

• ChemBase ID: 104619
• Molecular Formular: C9H17N3O7
• Molecular Mass: 279.24718
• Monoisotopic Mass: 279.1066499
• SMILES: NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)CO)NC(=O)C(CO)N
• InChI: InChI=1S/C9H17N3O7/c10-4(1-13)7(16)11-5(2-14)8(17)12-6(3-15)9(18)19/h4-6,13-15H,1-3,10H2,(H,11,16)(H,12,17)(H,18,19)
• InChIKey: XQJCEKXQUJQNNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-3-hydroxypropanamido)-3-hydroxypropanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-(2-amino-3-hydroxypropanamido)-3-hydroxypropanamido]-3-hydroxypropanoic acid
• Synonyms: Ser-Ser-Ser; Tri-L-serine; SER-SER-SER

Database IDs

• CAS Number: 6620-98-0
• PubChem SID: 162092025
• PubChem CID: 18224088

CALCULATED PROPERTIES

• Acid pKa: 3.1851501
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -7.057038
• LogD (pH = 7.4): -7.268575
• Log P: -7.0582776
• Molar Refractivity: 59.7232 cm^3
• Polarizability: 24.015581 Å^3
• Polar Surface Area: 182.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3

DETAILS

MP Biomedicals - 02156617

(Tri-L-serine)