(2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanoic acid

• ChemBase ID: 133373
• Molecular Formular: C11H21N3O5S
• Molecular Mass: 307.36654
• Monoisotopic Mass: 307.12019179
• SMILES: C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C)N
• InChI: InChI=1S/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t6-,7-,8-/m0/s1
• InChIKey: WXHHTBVYQOSYSL-FXQIFTODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]propanamido]-3-hydroxypropanoic acid
• Synonyms: Met-Ala-Ser

Database IDs

• CAS Number: 17351-33-6
• MDL Number: MFCD00055791
• PubChem SID: 24896466; 162227650
• PubChem CID: 444641

CALCULATED PROPERTIES

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.3551128
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -4.312006
• LogD (pH = 7.4): -4.380542
• Log P: -4.312393
• Molar Refractivity: 73.7245 cm^3
• Polarizability: 29.291117 Å^3
• Polar Surface Area: 141.75 Å^2

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - M1004

Amino Acid Sequence
Met-Ala-Ser