(3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 156654
• Molecular Formular: C21H22N2O5
• Molecular Mass: 382.40978
• Monoisotopic Mass: 382.15287181
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)N[C@@H](CCC(=O)N)CC(=O)O
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C21H22N2O5/c22-19(24)10-9-13(11-20(25)26)23-21(27)28-12-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,13,18H,9-12H2,(H2,22,24)(H,23,27)(H,25,26)/t13-/m0/s1
• InChIKey: GMXKYUGMPJITQT-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (3S)-5-carbamoyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: (S)-3-(Fmoc-amino)adipic acid 6-amide; Nβ-Fmoc-L-β-homoglutamine; Fmoc-β-Homogln-OH; (S)-3-(Fmoc-氨基)己二酸 6-酰胺; Nβ-Fmoc-L-β-高谷氨酰胺

Database IDs

• CAS Number: 283160-17-8
• MDL Number: MFCD01862847
• Beilstein Number: 9438691
• PubChem SID: 24845534; 162250791
• PubChem CID: 7010013

CALCULATED PROPERTIES

• Acid pKa: 4.178885
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.63135284
• LogD (pH = 7.4): -1.0776683
• Log P: 1.9700472
• Molar Refractivity: 101.814 cm^3
• Polarizability: 40.733788 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C21H22N2O5