(2S)-6-amino-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]propanamido]hexanoic acid

• ChemBase ID: 133674
• Molecular Formular: C16H23N3O5
• Molecular Mass: 337.37092
• Monoisotopic Mass: 337.16377085
• SMILES: C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)/C=C/c1ccco1
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)/C=C/c1ccco1)C
• InChI: InChI=1S/C16H23N3O5/c1-11(18-14(20)8-7-12-5-4-10-24-12)15(21)19-13(16(22)23)6-2-3-9-17/h4-5,7-8,10-11,13H,2-3,6,9,17H2,1H3,(H,18,20)(H,19,21)(H,22,23)/b8-7+/t11-,13-/m0/s1
• InChIKey: BZUABSYGNBFITP-DDOQPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]propanamido]hexanoic acid
• IUPAC Traditional name: (2S)-6-amino-2-[(2S)-2-[(2E)-3-(furan-2-yl)prop-2-enamido]propanamido]hexanoic acid
• Synonyms: N-(3-[2-Furyl]acryloyl)-Ala-Lys

Database IDs

• CAS Number: 76079-03-3
• MDL Number: MFCD00036815
• PubChem SID: 162227951; 24894896
• PubChem CID: 6438804

CALCULATED PROPERTIES

• Molar Refractivity: 87.3578 cm^3
• Polarizability: 33.66618 Å^3
• Polar Surface Area: 134.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 3.5717573
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.2754064
• LogD (pH = 7.4): -2.2718704
• Log P: -2.2715633

PROPERTIES

Physical Property

• Apperance: white to light yellow powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

Sigma Aldrich - F5882

Substrates
Substrate for human plasma carboxypeptidase N.