2-(Carboxymethoxy)-5-[(2s)-2-({(2s)-2-[(3-Carboxypropanoyl)Amino] -3-Phenylpropanoyl}Amino)-3-Oxo-3-
Thuốc Gốc
Small Molecule
CTHH: C30H37N3O10
PTK: 599.6289
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C30H37N3O10
Phân tử khối
599.6289
Monoisotopic mass
599.247894419
InChI
InChI=1S/C30H37N3O10/c1-2-3-7-14-31-28(39)22(17-20-10-11-24(43-18-27(37)38)21(15-20)30(41)42)33-29(40)23(16-19-8-5-4-6-9-19)32-25(34)12-13-26(35)36/h4-6,8-11,15,22-23H,2-3,7,12-14,16-18H2,1H3,(H,31,39)(H,32,34)(H,33,40)(H,35,36)(H,37,38)(H,41,42)/t22-,23-/m1/s1
InChI Key
InChIKey=PUAJYWYRZTYQKS-DHIUTWEWSA-N
IUPAC Name
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid
Traditional IUPAC Name
2-(carboxymethoxy)-5-[(2R)-2-[(2R)-2-(3-carboxypropanamido)-3-phenylpropanamido]-2-(pentylcarbamoyl)ethyl]benzoic acid
SMILES
CCCCCNC(=O)[C@@H](CC1=CC=C(OCC(O)=O)C(=C1)C(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)CCC(O)=O
Độ hòa tan
9.10e-03 g/l
logP
2
logS
-4.8
pKa (strongest acidic)
2.99
pKa (Strongest Basic)
-1.7
PSA
208.43 Å2
Refractivity
152.37 m3·mol-1
Polarizability
60.88 Å3
Rotatable Bond Count
19
H Bond Acceptor Count
10
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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