dibenzyl (2S)-2-aminobutanedioate

C18H19NO4 — CID 2808532

IUPACdibenzyl (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1
InChIKeyBQAMWLOABQRMAO-INIZCTEOSA-N
MW313.35 g/mol
LogP2.19
Rot. Bonds7

About dibenzyl (2S)-2-aminobutanedioate

dibenzyl (2S)-2-aminobutanedioate (PubChem CID 2808532) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is dibenzyl (2S)-2-aminobutanedioate.

Molecular Properties

Compound Namedibenzyl (2S)-2-aminobutanedioate
PubChem CID2808532
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Namedibenzyl (2S)-2-aminobutanedioate
SMILESN[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H19NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1
InChIKeyBQAMWLOABQRMAO-INIZCTEOSA-N
XLogP2.19
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-aminobutanedioate?
The IUPAC name of dibenzyl (2S)-2-aminobutanedioate (CID 2808532) is dibenzyl (2S)-2-aminobutanedioate.
What is the SMILES notation for dibenzyl (2S)-2-aminobutanedioate?
The canonical SMILES for dibenzyl (2S)-2-aminobutanedioate is N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2S)-2-aminobutanedioate?
The InChIKey is BQAMWLOABQRMAO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c19-16(18(21)23-13-15-9-5-2-6-10-15)11-17(20)22-12-14-7-3-1-4-8-14/h1-10,16H,11-13,19H2/t16-/m0/s1.
What are the key properties of dibenzyl (2S)-2-aminobutanedioate?
dibenzyl (2S)-2-aminobutanedioate has a molecular weight of 313.35 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2S)-2-aminobutanedioate is sourced from PubChem (CID 2808532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).