N-(Sulfanylacetyl)Tyrosylprolylmethioninamide
Thuốc Gốc
Small Molecule
CTHH: C21H30N4O5S2
PTK: 482.617
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
482.617
Monoisotopic mass
482.16576147
InChI
InChI=1S/C21H30N4O5S2/c1-32-10-8-15(19(22)28)24-20(29)17-3-2-9-25(17)21(30)16(23-18(27)12-31)11-13-4-6-14(26)7-5-13/h4-7,15-17,26,31H,2-3,8-12H2,1H3,(H2,22,28)(H,23,27)(H,24,29)/t15-,16-,17-/m0/s1
InChI Key
InChIKey=LNLWXWOYQHAKTD-ULQDDVLXSA-N
IUPAC Name
(2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide
Traditional IUPAC Name
(2S)-2-{[(2S)-1-[(2S)-3-(4-hydroxyphenyl)-2-(2-sulfanylacetamido)propanoyl]pyrrolidin-2-yl]formamido}-4-(methylsulfanyl)butanamide
SMILES
[H][C@@](CCSC)(NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(CC1=CC=C(O)C=C1)NC(=O)CS)C(N)=O
Độ hòa tan
1.97e-02 g/l
logP
-0.14
logS
-4.4
pKa (strongest acidic)
9.17
pKa (Strongest Basic)
-3.4
PSA
141.83 Å2
Refractivity
125.56 m3·mol-1
Polarizability
49.33 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
5
H Bond Donor Count
5
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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