DL-Penicillamine
C₅H₁₁NO₂S·149.210 g/mol·CID 4727
IUPAC: 2-amino-3-methyl-3-sulfanylbutanoic acid
Also known as: 52-66-4, (+-)-Penicillamine, Valine, 3-mercapto-, 2XOP7Y1H98, RefChem:1049043 (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
149.210g/mol
Exact Mass
149.051050Da
Monoisotopic Mass
149.051050Da
XLogP
-1.8
Polar Surface Area
64.3Ų
Complexity
124
Formal Charge
0
H-Bond Donors
3
H-Bond Acceptors
4
Rotatable Bonds
2
Heavy Atoms
9
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 149.2 g/mol
MW ≤ 500
✓ -1.8
LogP ≤ 5
✓ 3
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
Isomers8 compounds with formula C₅H₁₁NO₂S
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137 · 149.2 g/mol
(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
CID 5852 · 149.2 g/mol
2-amino-4-methylsulfanylbutanoic acid
CID 876 · 149.2 g/mol
(2R)-2-amino-4-methylsulfanylbutanoic acid
CID 84815 · 149.2 g/mol
(2S)-2-azaniumyl-4-methylsulfanylbutanoate
CID 6992087 · 149.2 g/mol
(2R)-2-amino-3-methyl-3-sulfanylbutanoic acid
CID 92863 · 149.2 g/mol
(2R)-2-amino-3-ethylsulfanylpropanoic acid
CID 92185 · 149.2 g/mol
4-methyl-1,4-thiazinane 1,1-dioxide
CID 91413 · 149.2 g/mol