N-{[2-({[1-(4-CARBOXYBUTANOYL)AMINO]-2-PHENYLETHYL}-HYDROXYPHOSPHINYL)OXY]ACETYL}-2-PHENYLETHYLAMINE
Thuốc Gốc
Small Molecule
CTHH: C23H29N2O7P
PTK: 476.4593
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
476.4593
Monoisotopic mass
476.171237804
InChI
InChI=1S/C23H29N2O7P/c26-20(12-7-13-23(28)29)25-22(16-19-10-5-2-6-11-19)33(30,31)32-17-21(27)24-15-14-18-8-3-1-4-9-18/h1-6,8-11,22H,7,12-17H2,(H,24,27)(H,25,26)(H,28,29)(H,30,31)/t22-/m0/s1
InChI Key
InChIKey=DKQZZKSBRCTCQU-QFIPXVFZSA-N
IUPAC Name
4-{[(1S)-1-[hydroxy({[(2-phenylethyl)carbamoyl]methoxy})phosphoryl]-2-phenylethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
4-{[(1S)-1-{hydroxy[(2-phenylethyl)carbamoyl]methoxyphosphoryl}-2-phenylethyl]carbamoyl}butanoic acid
SMILES
[H][C@](CC1=CC=CC=C1)(NC(=O)CCCC(O)=O)[P@](O)(=O)OCC(=O)NCCC1=CC=CC=C1
Độ hòa tan
2.50e-03 g/l
logP
1.76
logS
-5.3
pKa (strongest acidic)
1.24
pKa (Strongest Basic)
-1.2
PSA
142.03 Å2
Refractivity
121.4 m3·mol-1
Polarizability
48.57 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
6
H Bond Donor Count
4
Physiological Charge
-2
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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