Structure

InChI Key BYHDFCISJXIVBV-YWUHCJSESA-M
Smile CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)[O-].[Na+]
InChI
InChI=1S/C16H19N3O5S.Na/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);/q;+1/p-1/t9-,10-,11+,14-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N3NaO5S
Molecular Weight 387.39
AlogP 0.02
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 132.96
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0

Indications

Mesh Heading Maximum Phase Mesh ID Reference

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 51255
ChEMBL CHEMBL2105950
FDA SRS 544Y3D6MYH
PubChem 23663126
SureChEMBL SCHEMBL973672