D-(L-a-Aminoadipoyl)-L-Cysteinyl-D-Isodehydrovaline
Thuốc Gốc
Small Molecule
CTHH: C14H23N3O6S
PTK: 361.414
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
361.414
Monoisotopic mass
361.130756173
InChI
InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h8-9,11,24H,1,3-6,15H2,2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11-/m0/s1
InChI Key
InChIKey=BGZJEMYSINIAHS-QXEWZRGKSA-N
IUPAC Name
(2S)-2-amino-5-{[(1R)-1-{[(1S)-1-carboxy-2-methylprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
Traditional IUPAC Name
(2S)-2-amino-5-{[(1R)-1-{[(1S)-1-carboxy-2-methylprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid
SMILES
CC(=C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H](N)C(O)=O)C(O)=O
Độ hòa tan
8.19e-01 g/l
logP
-3.2
logS
-2.6
pKa (strongest acidic)
1.94
pKa (Strongest Basic)
9.15
PSA
158.82 Å2
Refractivity
86.91 m3·mol-1
Polarizability
36.11 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
7
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
0
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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