(2-Sulfanyl-3-Phenylpropanoyl)-Phe-Tyr
Thuốc Gốc
Small Molecule
CTHH: C27H28N2O5S
PTK: 492.587
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C27H28N2O5S
Phân tử khối
492.587
Monoisotopic mass
492.171892706
InChI
InChI=1S/C27H28N2O5S/c30-21-13-11-20(12-14-21)16-23(27(33)34)29-25(31)22(15-18-7-3-1-4-8-18)28-26(32)24(35)17-19-9-5-2-6-10-19/h1-14,22-24,30,35H,15-17H2,(H,28,32)(H,29,31)(H,33,34)/t22-,23-,24+/m1/s1
InChI Key
InChIKey=GIVBBFGMRNXKPE-SMIHKQSGSA-N
IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid
Traditional IUPAC Name
(2R)-3-(4-hydroxyphenyl)-2-[(2R)-3-phenyl-2-[(2S)-3-phenyl-2-sulfanylpropanamido]propanamido]propanoic acid
SMILES
OC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](S)CC1=CC=CC=C1
Độ hòa tan
1.35e-03 g/l
logP
4.16
logS
-5.6
pKa (strongest acidic)
3.74
pKa (Strongest Basic)
-4.1
PSA
115.73 Å2
Refractivity
135.4 m3·mol-1
Polarizability
50.69 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
3
Bioavailability
1
Rule of Five
true
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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