2-{4-[(2s)-2-[({[(1s)-1-Carboxy-2-Phenylethyl]Amino}Carbonyl)Amino]-3-Oxo-3-(Pentylamino)Propyl]Phen
Thuốc Gốc
Small Molecule
CTHH: C27H33N3O9
PTK: 543.5656
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
543.5656
Monoisotopic mass
543.221679669
InChI
InChI=1S/C27H33N3O9/c1-2-3-7-14-28-23(31)20(15-18-10-12-19(13-11-18)39-22(25(34)35)26(36)37)29-27(38)30-21(24(32)33)16-17-8-5-4-6-9-17/h4-6,8-13,20-22H,2-3,7,14-16H2,1H3,(H,28,31)(H,32,33)(H,34,35)(H,36,37)(H2,29,30,38)/t20-,21-/m1/s1
InChI Key
InChIKey=BKONADSQADEJJP-NHCUHLMSSA-N
IUPAC Name
2-{4-[(2R)-2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)-2-(pentylcarbamoyl)ethyl]phenoxy}propanedioic acid
Traditional IUPAC Name
2-{4-[(2R)-2-({[(1R)-1-carboxy-2-phenylethyl]carbamoyl}amino)-2-(pentylcarbamoyl)ethyl]phenoxy}propanedioic acid
SMILES
CCCCCNC(=O)[C@@H](CC1=CC=C(OC(C(O)=O)C(O)=O)C=C1)NC(=O)N[C@H](CC1=CC=CC=C1)C(O)=O
Độ hòa tan
5.67e-03 g/l
logP
2.99
logS
-5
pKa (strongest acidic)
2.32
PSA
191.36 Å2
Refractivity
137.05 m3·mol-1
Polarizability
54.59 Å3
Rotatable Bond Count
16
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
2
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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