N-[3-[(1-Aminoethyl)(Hydroxy)Phosphoryl]-2-(1,1'-Biphenyl-4-Ylmethyl)Propanoyl]Alanine
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/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1
InChI Key
InChIKey=CWJPVKSBGVPXRD-QMTMVMCOSA-N
IUPAC Name
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid
Traditional IUPAC Name
(2S)-2-[(2S)-3-[(1R)-1-aminoethyl(hydroxy)phosphoryl]-2-[(4-phenylphenyl)methyl]propanamido]propanoic acid
SMILES
[H][C@@](C)(N)[P@](O)(=O)C[C@@]([H])(CC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)N[C@@]([H])(C)C(O)=O
Độ hòa tan
8.35e-03 g/l
logP
0.46
logS
-4.7
pKa (strongest acidic)
-0.036
pKa (Strongest Basic)
9.56
PSA
129.72 Å2
Refractivity
110.95 m3·mol-1
Polarizability
42.61 Å3
Rotatable Bond Count
9
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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