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MMP-12 Inhibitor

CAT: 0127-BUP21138-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP21138-01Size:5 mg
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CAS Number
1258003-93-8
MDL Number
MFCD18782611
Purity
=95%
Smiles
N(C(OC)=O)C=1C=C2C=3C(OC2=CC1)=CC(S(N[C@H](C(C)C)C(O)=O)(=O)=O)=CC3

Chemical Information

MMP-12 Inhibitor
CAS Number1258003-93-8
PubChem CID46245329
IUPAC Name(2R)-2-[[8-(methoxycarbonylamino)dibenzofuran-3-yl]sulfonylamino]-3-methylbutanoic acid
Molecular FormulaC19H20N2O7S
Molecular Weight420.4
XLogP3.2
Topological Polar Surface Area143
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity721
SMILES
CC(C)[C@H](C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=C(O2)C=CC(=C3)NC(=O)OC
InChI
InChI=1S/C19H20N2O7S/c1-10(2)17(18(22)23)21-29(25,26)12-5-6-13-14-8-11(20-19(24)27-3)4-7-15(14)28-16(13)9-12/h4-10,17,21H,1-3H3,(H,20,24)(H,22,23)/t17-/m1/s1
InChIKey
MKAIHDAGQJQAHA-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of MMP-12 Inhibitor
CAS: 1258003-93-8
CID: 46245329
Formula: C19H20N2O7S
MW: 420.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight420.4
XLogP33.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass420.09912215
Monoisotopic Mass420.09912215
Topological Polar Surface Area143 Ų
Heavy Atom Count29
Formal Charge0
Complexity721
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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