(4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butanoic acid

• ChemBase ID: 157779
• Molecular Formular: C30H26N2O7
• Molecular Mass: 526.53664
• Monoisotopic Mass: 526.17400118
• SMILES: Cc1cc(=O)oc2c1ccc(c2)NC(=O)[C@H](CCC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)CCC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H26N2O7/c1-17-14-28(35)39-26-15-18(10-11-19(17)26)31-29(36)25(12-13-27(33)34)32-30(37)38-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-11,14-15,24-25H,12-13,16H2,1H3,(H,31,36)(H,32,37)(H,33,34)/t25-/m0/s1
• InChIKey: AMGSEJHFHIETMV-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: (4S)-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]butanoic acid
• Synonyms: Fmoc-Glu-AMC; Fmoc-L-glutamic acid 1-(-4-methyl-7-coumarinylamide); Fmoc-L-glutamic acid 1-(7-amido-4-methylcoumarin); Fmoc-L-谷氨酸 1-(4-甲基-7-香豆素酰胺); Fmoc-L-谷氨酸 1-(7-氨基-4-甲基香豆素)

Database IDs

• MDL Number: MFCD03791062
• PubChem SID: 162251916; 24845245
• PubChem CID: 2756064

CALCULATED PROPERTIES

• Acid pKa: 3.6702468
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.4084287
• LogD (pH = 7.4): 0.91875875
• Log P: 4.2359767
• Molar Refractivity: 143.4174 cm^3
• Polarizability: 55.68767 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

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): C30H26N2O7