(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

C15H16N2O5 — CID 90711464

IUPAC(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H16N2O5/c16-15(14(21)22)6-8(9-10(11(9)15)13(19)20)17-12(18)7-4-2-1-3-5-7/h1-5,8-11H,6,16H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-,11+,15-/m1/s1
InChIKeyZDVZEEBBIZFFGQ-JAPZVGMSSA-N
MW304.30 g/mol
LogP-0.08
Rot. Bonds4

About (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (PubChem CID 90711464) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
PubChem CID90711464
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
SMILESN[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C15H16N2O5/c16-15(14(21)22)6-8(9-10(11(9)15)13(19)20)17-12(18)7-4-2-1-3-5-7/h1-5,8-11H,6,16H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-,11+,15-/m1/s1
InChIKeyZDVZEEBBIZFFGQ-JAPZVGMSSA-N
XLogP-0.08
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The IUPAC name of (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid (CID 90711464) is (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid.
What is the SMILES notation for (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The canonical SMILES for (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is N[C@]1(C(=O)O)C[C@@H](NC(=O)c2ccccc2)[C@@H]2[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
The InChIKey is ZDVZEEBBIZFFGQ-JAPZVGMSSA-N. The full InChI is InChI=1S/C15H16N2O5/c16-15(14(21)22)6-8(9-10(11(9)15)13(19)20)17-12(18)7-4-2-1-3-5-7/h1-5,8-11H,6,16H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-,11+,15-/m1/s1.
What are the key properties of (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid?
(1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid has a molecular weight of 304.30 g/mol, XLogP of -0.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,5S,6R)-2-amino-4-benzamidobicyclo[3.1.0]hexane-2,6-dicarboxylic acid is sourced from PubChem (CID 90711464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).