3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-PROPIONYLAMINO]-4-OXO-PENTANOIC ACID
Thuốc Gốc
Small Molecule
CTHH: C21H29N3O7
PTK: 435.4709
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
435.4709
Monoisotopic mass
435.200550297
InChI
InChI=1S/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1
InChI Key
InChIKey=CYBAOBDVBPVSDJ-OWQGQXMQSA-N
IUPAC Name
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid
Traditional IUPAC Name
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid
SMILES
[H][C@@](C)(NC(=O)[C@@]([H])(NC(=O)OCC1=CC=CC=C1)C(C)C)C(=O)N[C@@]([H])(CC(O)=O)C(C)=O
Độ hòa tan
7.29e-02 g/l
logP
1.09
logS
-3.8
pKa (strongest acidic)
3.99
pKa (Strongest Basic)
-4
PSA
150.9 Å2
Refractivity
109.35 m3·mol-1
Polarizability
44.28 Å3
Rotatable Bond Count
12
H Bond Acceptor Count
6
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
PubChem Compound
PubChem Substance
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