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Basic Information
CAS No.: 129988-00-7
Name: CARBOMETHOXYCARBONYL-D-PRO-D-PHE BENZYL ESTER
Article Data: 2
Molecular Structure:
Molecular Structure of 129988-00-7 (CARBOMETHOXYCARBONYL-D-PRO-D-PHE BENZYL ESTER)
Formula: C24H26N2O6
Molecular Weight: 438.48
Synonyms: N-CARBOMETHOXYCARBONYL-D-PRO-D-PHE BENZYL ESTER;CH3OCOCO-DPRO-DPHE-O-BENZYL ESTER;CARBOMETHOXYCARBONYL-D-PRO-D-PHE BENZYL ESTER;CARBOMETHOXYCARBONYL-D-PRO-D-PHE-OBZL;Aids000799;Aids-000799;Cpf(dd);D-Phenylalanine, N-[1-(methoxyoxoacetyl)-D-prolyl]-, phenylmethyl ester
Density: 1.267 g/cm3
PSA: 102.01000
LogP: 1.95010
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Specification

The D-Phenylalanine,N-[1-(methoxyoxoacetyl)-D-prolyl]-, phenylmethyl ester (9CI), with the CAS registry number of 129988-00-7, is also known as N-Carbomethoxycarbonyl-D-prolyl-D-phenylalanine benzyl ester. It belongs to the product categories of Dipeptides; Dipeptides and Tripeptides; Peptides. Its molecular formula is C24H26N2O6 and molecular weight is 438.47. What's more, its IUPAC name is Benzyl (2R)-2-[[(2R)-1-(2-methoxy-2-oxoacetyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate.

Physical properties about the D-Phenylalanine,N-[1-(methoxyoxoacetyl)-D-prolyl]-, phenylmethyl ester (9CI) are: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 10; (6)Polar Surface Area: 93.22 Å2; (7)Index of Refraction: 1.579; (8)Molar Refractivity: 115.03 cm3; (9)Molar Volume: 345.8 cm3; (10)Surface Tension: 54.7 dyne/cm; (11)Density: 1.267 g/cm3.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@@H](C(=O)OCc1ccccc1)Cc2ccccc2)[C@@H]3N(C(=O)C(=O)OC)CCC3
(2) InChI: InChI=1/C24H26N2O6/c1-31-24(30)22(28)26-14-8-13-20(26)21(27)25-19(15-17-9-4-2-5-10-17)23(29)32-16-18-11-6-3-7-12-18/h2-7,9-12,19-20H,8,13-16H2,1H3,(H,25,27)/t19-,20-/m1/s1
(3) InChIKey: DQPXNIBWDJBVFH-WOJBJXKFBY