2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID
Thuốc Gốc
Small Molecule
CTHH: C24H31N3O4S
PTK: 457.586
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
457.586
Monoisotopic mass
457.203527185
InChI
InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
InChI Key
InChIKey=QFAWBPLETHINFK-UNMCSNQZSA-N
IUPAC Name
methyl (2S)-3-methyl-2-{2-[(2R)-2-{[(4-phenylphenyl)methyl]amino}-3-sulfanylpropanamido]acetamido}butanoate
Traditional IUPAC Name
methyl (2S)-3-methyl-2-{2-[(2R)-2-{[(4-phenylphenyl)methyl]amino}-3-sulfanylpropanamido]acetamido}butanoate
SMILES
[H][C@@](CS)(NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NCC(=O)N[C@@]([H])(C(C)C)C(=O)OC
Độ hòa tan
1.65e-03 g/l
logP
2.67
logS
-5.4
pKa (strongest acidic)
9.97
pKa (Strongest Basic)
7.62
PSA
96.53 Å2
Refractivity
126.61 m3·mol-1
Polarizability
50.29 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
4
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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