[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate

C18H18N2O5 — CID 123355009

IUPAC[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate
SMILESNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O5/c19-16(22)15(25-18(24)13-9-5-2-6-10-13)14(21)17(23)20-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H2,19,22)(H,20,23)/t14-,15-/m1/s1
InChIKeyHKUNYZUFMRGZCP-HUUCEWRRSA-N
MW342.35 g/mol
LogP0.37
Rot. Bonds7

About [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate

[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate (PubChem CID 123355009) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate
PubChem CID123355009
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate
SMILESNC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](O)C(=O)NCc1ccccc1
InChIInChI=1S/C18H18N2O5/c19-16(22)15(25-18(24)13-9-5-2-6-10-13)14(21)17(23)20-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H2,19,22)(H,20,23)/t14-,15-/m1/s1
InChIKeyHKUNYZUFMRGZCP-HUUCEWRRSA-N
XLogP0.37
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate?
The IUPAC name of [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate (CID 123355009) is [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate?
The canonical SMILES for [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate is NC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](O)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate?
The InChIKey is HKUNYZUFMRGZCP-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H18N2O5/c19-16(22)15(25-18(24)13-9-5-2-6-10-13)14(21)17(23)20-11-12-7-3-1-4-8-12/h1-10,14-15,21H,11H2,(H2,19,22)(H,20,23)/t14-,15-/m1/s1.
What are the key properties of [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate?
[(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate has a molecular weight of 342.35 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-1-amino-4-(benzylamino)-3-hydroxy-1,4-dioxobutan-2-yl] benzoate is sourced from PubChem (CID 123355009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).