Tìm theo
METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-METHYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE
Thuốc Gốc
Small Molecule
CTHH: C20H31N3O5
PTK: 393.4772
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C20H31N3O5
Phân tử khối
393.4772
Monoisotopic mass
393.226371117
InChI
InChI=1S/C20H31N3O5/c1-11(2)10-15(20(27)28-5)23-18(25)13(4)22-19(26)17(24)16(21)14-8-6-12(3)7-9-14/h6-9,11,13,15-17,24H,10,21H2,1-5H3,(H,22,26)(H,23,25)/t13-,15+,16+,17-/m0/s1
InChI Key
InChIKey=BMHZOSJVDHAFEE-SVGFKBNWSA-N
IUPAC Name
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate
Traditional IUPAC Name
methyl (2R)-2-[(2S)-2-[(2S,3R)-3-amino-2-hydroxy-3-(4-methylphenyl)propanamido]propanamido]-4-methylpentanoate
SMILES
[H][C@@](C)(NC(=O)[C@@]([H])(O)[C@]([H])(N)C1=CC=C(C)C=C1)C(=O)N[C@]([H])(CC(C)C)C(=O)OC
Độ hòa tan
1.64e-01 g/l
logP
1
logS
-3.4
pKa (strongest acidic)
11.97
pKa (Strongest Basic)
8.12
PSA
130.75 Å2
Refractivity
104.4 m3·mol-1
Polarizability
41.48 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
5
H Bond Donor Count
4
Physiological Charge
1
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB08669
ChemSpider
http://www.chemspider.com/Chemical-Structure.5290527.html
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