(2S)-2-(dibenzylamino)butanedioic acid

C18H19NO4 — CID 21141101

IUPAC(2S)-2-(dibenzylamino)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19NO4/c20-17(21)11-16(18(22)23)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyZDONYOIFQFPLBP-INIZCTEOSA-N
MW313.35 g/mol
LogP2.62
Rot. Bonds8

About (2S)-2-(dibenzylamino)butanedioic acid

(2S)-2-(dibenzylamino)butanedioic acid (PubChem CID 21141101) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-2-(dibenzylamino)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(dibenzylamino)butanedioic acid
PubChem CID21141101
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(2S)-2-(dibenzylamino)butanedioic acid
SMILESO=C(O)C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C18H19NO4/c20-17(21)11-16(18(22)23)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1
InChIKeyZDONYOIFQFPLBP-INIZCTEOSA-N
XLogP2.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dibenzylamino)butanedioic acid?
The IUPAC name of (2S)-2-(dibenzylamino)butanedioic acid (CID 21141101) is (2S)-2-(dibenzylamino)butanedioic acid.
What is the SMILES notation for (2S)-2-(dibenzylamino)butanedioic acid?
The canonical SMILES for (2S)-2-(dibenzylamino)butanedioic acid is O=C(O)C[C@@H](C(=O)O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-2-(dibenzylamino)butanedioic acid?
The InChIKey is ZDONYOIFQFPLBP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19NO4/c20-17(21)11-16(18(22)23)19(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(dibenzylamino)butanedioic acid?
(2S)-2-(dibenzylamino)butanedioic acid has a molecular weight of 313.35 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dibenzylamino)butanedioic acid is sourced from PubChem (CID 21141101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).