Compound Summary for: CID 46782036

Molecular Formula: C15H24N2O7S   Molecular Weight: 376.42526   InChIKey: DAQAKHDKYAWHCG-IDRMDIHUSA-N
Compound Information
CID 46782036
Create Date: 2010-07-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 376.42526 [g/mol]
Molecular FormulaC15H24N2O7S
XLogP3-AA-0.3
H-Bond Donor5
H-Bond Acceptor8
Rotatable Bond Count8
Exact Mass376.130422
MonoIsotopic Mass376.130422
Topological Polar Surface Area178
Heavy Atom Count25
Formal Charge0
Complexity568
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count6
Feature 3D Donor Count4
Feature 3D Anion Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count1
Effective Rotor Count9.8
Conformer Sampling RMSD1
CID Conformer Count295
Descriptors
IUPAC Name(2R)-2-acetamido-3-[(3S,4R)-3-hydroxy-2-[(1R)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
InChIInChI=1S/C15H24N2O7S/c1-6(2)10(19)15(11(20)7(3)12(21)17-15)14(24)25-5-9(13(22)23)16-8(4)18/h6-7,9-11,19-20H,5H2,1-4H3,(H,16,18)(H,17,21)(H,22,23)/t7-,9+,10-,11+,15?/m1/s1
InChIKeyDAQAKHDKYAWHCG-IDRMDIHUSA-N
Canonical SMILESCC1C(C(NC1=O)(C(C(C)C)O)C(=O)SCC(C(=O)O)NC(=O)C)O
Isomeric SMILESC[C@@H]1[C@@H](C(NC1=O)([C@@H](C(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O
Old Version Substance Information