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823780-66-1

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Basic Information
CAS No.: 823780-66-1
Name: (S,E)-12-(9H-Fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid
Molecular Structure:
Molecular Structure of 823780-66-1 ((S,E)-12-(9H-Fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid)
Formula: C23H28N4O4
Molecular Weight: 424.49282
Synonyms: (2S)-5-[[(E)-N,N'-Dimethylcarbamimidoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid;
Density: 1.277 g/cm3
PSA: 115.54000
LogP: 3.53950
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Specification

The (S,E)-12-(9H-Fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid, with the CAS registry number 823780-66-1, is also known as N5-(N,N'-Dimethylcarbamimidoyl)-N2-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-ornithine. This chemical's molecular formula is C23H28N4O4 and molecular weight is 424.49282. What's more, its systematic name is called (2S)-5-[[(E)-N,N'-Dimethylcarbamimidoyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid.

Physical properties about (S,E)-12-(9H-Fluoren-9-yl)-3-(methylamino)-10-oxo-11-oxa-2,4,9-triazadodec-2-ene-8-carboxylic acid are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.21; (4)ACD/LogD (pH 7.4): 1.203; (5)ACD/BCF (pH 5.5): 1.235; (6)ACD/BCF (pH 7.4): 1.213; (7)ACD/KOC (pH 5.5): 7.927; (8)ACD/KOC (pH 7.4): 7.785; (9)#H bond acceptors: 8; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 112.05 Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 116.692 cm3; (15)Molar Volume: 332.467 cm3; (16)Surface Tension: 48.68 dyne/cm; (17)Density: 1.277 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: CN/C(=N\C)/NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
(2) InChI: InChI=1/C23H28N4O4/c1-24-22(25-2)26-13-7-12-20(21(28)29)27-23(30)31-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19-20H,7,12-14H2,1-2H3,(H,27,30)(H,28,29)(H2,24,25,26)/t20-/m0/s1
(3) InChIKey: DQWCPMLQUQTZMJ-FQEVSTJZBF