N-{(2S)-3-[(1R)-1-aminoethyl](hydroxy)phosphoryl-2-benzylpropanoyl}-L-phenylalanine
Thuốc Gốc
Small Molecule
CTHH: C21H27N2O5P
PTK: 418.4232
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
418.4232
Monoisotopic mass
418.165758496
InChI
InChI=1S/C21H27N2O5P/c1-15(22)29(27,28)14-18(12-16-8-4-2-5-9-16)20(24)23-19(21(25)26)13-17-10-6-3-7-11-17/h2-11,15,18-19H,12-14,22H2,1H3,(H,23,24)(H,25,26)(H,27,28)/t15-,18-,19+/m1/s1
InChI Key
InChIKey=MMWNOZXGYRPSCJ-LZQZEXGQSA-N
IUPAC Name
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-benzylpropanamido]-3-phenylpropanoic acid
Traditional IUPAC Name
(2S)-2-[(2S)-3-[(1R)-1-aminoethyl(hydroxy)phosphoryl]-2-benzylpropanamido]-3-phenylpropanoic acid
SMILES
[H][C@@](C)(N)[P@@](O)(=O)C[C@@]([H])(CC1=CC=CC=C1)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(O)=O
Độ hòa tan
3.62e-02 g/l
logP
0.46
logS
-4.1
pKa (strongest acidic)
-0.037
pKa (Strongest Basic)
9.56
PSA
129.72 Å2
Refractivity
110.43 m3·mol-1
Polarizability
41.88 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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