NSC343721 - Substance Summary (SID 462045)
  Table of Contents
 Data Source: 
Depositor: DTP/NCIExternal ID: 343721
 BioActivity Results:
Tested in BioAssays: All: 1 Inactive: 1
BioActivity Summary: This Substance with Similar Substances
AID: 330 Source: DTP/NCI
NCI In Vivo Anticancer Drug Screen. Data for tumor model P388 Leukemia (intraperitoneal) in CD2F1 (CDF1) mice
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 Properties Computed from Structure:
| Molecular Weight | 246.30338 [g/mol] | | Molecular Formula | C11H22N2O4 | | XLogP3-AA | -1.6 | | H-Bond Donor | 3 | | H-Bond Acceptor | 5 | | Rotatable Bond Count | 8 | | Tautomer Count | 2 | | Exact Mass | 246.157957 | | MonoIsotopic Mass | 246.157957 | | Topological Polar Surface Area | 102 | | Heavy Atom Count | 17 | | Formal Charge | 0 | | Complexity | 261 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 0 | | Undefined Atom StereoCenter Count | 1 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: 6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Canonical SMILES: CC(C)(C)OC(=O)NC(CCCCN)C(=O)O
InChI: InChI=1S/C11H22N2O4/c1-11(2,3)17-10(16)13-8(9(14)15)6-4-5-7-12/h8H,4-7, 12H2,1-3H3,(H,13,16)(H,14,15)
InChIKey: DQUHYEDEGRNAFO-UHFFFAOYSA-N
Substance Information:
Depositor-Supplied Comments:
DTP/NCI from molfile. Release-June 2007.
Structure Evaluation:Consistent with Molecular Formula.
Deposition record created from database webdb on host dtpiv1.ncifcrf.gov on Feb 22, 2008
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| Compound ID | 100148 |
| | Molecular Weight | 246.30338 [g/mol] |
| | Molecular Formula | C11H22N2O4 |
| | XLogP3-AA | -1.6 |
| | H-Bond Donor | 3 |
| | H-Bond Acceptor | 5 |
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