2-ACETYLAMINO-4-METHYL-PENTANOIC ACID [1-(1-FORMYL-PENTYLCARBAMOYL)-3-METHYL-BUTYL]-AMIDE
Thuốc Gốc
Small Molecule
CTHH: C20H37N3O4
PTK: 383.5255
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
383.5255
Monoisotopic mass
383.278406687
InChI
InChI=1S/C20H37N3O4/c1-7-8-9-16(12-24)22-19(26)18(11-14(4)5)23-20(27)17(10-13(2)3)21-15(6)25/h12-14,16-18H,7-11H2,1-6H3,(H,21,25)(H,22,26)(H,23,27)/t16-,17-,18-/m0/s1
InChI Key
InChIKey=FMYKJLXRRQTBOR-BZSNNMDCSA-N
IUPAC Name
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide
Traditional IUPAC Name
(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-4-methyl-N-[(2S)-1-oxohexan-2-yl]pentanamide
SMILES
[H][C@@](CCCC)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)NC(C)=O)C=O
Độ hòa tan
5.96e-02 g/l
logP
1.93
logS
-3.8
pKa (strongest acidic)
12.49
pKa (Strongest Basic)
-1.1
PSA
104.37 Å2
Refractivity
104.68 m3·mol-1
Polarizability
43.47 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
4
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
0
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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