N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE
Thuốc Gốc
Small Molecule
CTHH: C21H24F2N3O6P
PTK: 483.4023
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
483.4023
Monoisotopic mass
483.137078437
InChI
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
InChI Key
InChIKey=KPMMESISHWWXNM-ROUUACIJSA-N
IUPAC Name
({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
Traditional IUPAC Name
{4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethylphosphonic acid
SMILES
[H][C@@](CC1=CC=C(C=C1)C(F)(F)P(O)(O)=O)(NC(=O)[C@]([H])(CC1=CC=CC=C1)NC(C)=O)C(N)=O
Độ hòa tan
3.64e-03 g/l
logP
0.63
logS
-5.1
pKa (strongest acidic)
0.5
pKa (Strongest Basic)
-1.4
PSA
158.82 Å2
Refractivity
115.02 m3·mol-1
Polarizability
44.53 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
6
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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