5-(carbamoylamino)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid

• ChemBase ID: 131252
• Molecular Formular: C18H24N4O5S
• Molecular Mass: 408.47196
• Monoisotopic Mass: 408.14674089
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCCNC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)NCCCC(C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C
• InChI: InChI=1S/C18H24N4O5S/c1-22(2)15-9-3-7-13-12(15)6-4-10-16(13)28(26,27)21-14(17(23)24)8-5-11-20-18(19)25/h3-4,6-7,9-10,14,21H,5,8,11H2,1-2H3,(H,23,24)(H3,19,20,25)
• InChIKey: ZOIMHPVNJYGOEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(carbamoylamino)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid
• IUPAC Traditional name: 5-(carbamoylamino)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]pentanoic acid
• Synonyms: Dansyl-L-citrulline

Database IDs

• CAS Number: 74672-25-6
• MDL Number: MFCD00070313
• PubChem SID: 162225530; 24893230
• PubChem CID: 3510650

CALCULATED PROPERTIES

• Acid pKa: 3.3847451
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2419144
• LogD (pH = 7.4): -2.536685
• Log P: -0.51578045
• Molar Refractivity: 105.4016 cm^3
• Polarizability: 41.874973 Å^3
• Polar Surface Area: 141.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C