N-(1-Carboxy-3-Phenylpropyl)Phenylalanyl-Alpha-Asparagine
Thuốc Gốc
Small Molecule
CTHH: C23H27N3O6
PTK: 441.477
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
441.477
Monoisotopic mass
441.189985611
InChI
InChI=1S/C23H27N3O6/c24-21(29)18(14-20(27)28)26-22(30)19(13-16-9-5-2-6-10-16)25-17(23(31)32)12-11-15-7-3-1-4-8-15/h1-10,17-19,25H,11-14H2,(H2,24,29)(H,26,30)(H,27,28)(H,31,32)/t17-,18+,19+/m0/s1
InChI Key
InChIKey=FOJUHLDAXGNCIP-IPMKNSEASA-N
IUPAC Name
(2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
Traditional IUPAC Name
(2S)-2-{[(1R)-1-{[(1R)-1-carbamoyl-2-carboxyethyl]carbamoyl}-2-phenylethyl]amino}-4-phenylbutanoic acid
SMILES
NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](CC1=CC=CC=C1)N[C@@H](CCC1=CC=CC=C1)C(O)=O
Độ hòa tan
1.39e-02 g/l
logP
-1.1
logS
-4.5
pKa (strongest acidic)
3.1
pKa (Strongest Basic)
7.81
PSA
158.82 Å2
Refractivity
114.84 m3·mol-1
Polarizability
44.82 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
7
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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