(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid

C21H23NO5 — CID 14557666

IUPAC(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO5/c23-19(24)14-22-20(25)17(11-15-7-3-1-4-8-15)13-18(21(26)27)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,25)(H,23,24)(H,26,27)/t17-,18-/m1/s1
InChIKeyXYCYXMMLIYAVMW-QZTJIDSGSA-N
MW369.42 g/mol
LogP2.38
Rot. Bonds10

About (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid

(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid (PubChem CID 14557666) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid
PubChem CID14557666
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO5/c23-19(24)14-22-20(25)17(11-15-7-3-1-4-8-15)13-18(21(26)27)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,25)(H,23,24)(H,26,27)/t17-,18-/m1/s1
InChIKeyXYCYXMMLIYAVMW-QZTJIDSGSA-N
XLogP2.38
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid?
The IUPAC name of (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid (CID 14557666) is (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid is O=C(O)CNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid?
The InChIKey is XYCYXMMLIYAVMW-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23NO5/c23-19(24)14-22-20(25)17(11-15-7-3-1-4-8-15)13-18(21(26)27)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,22,25)(H,23,24)(H,26,27)/t17-,18-/m1/s1.
What are the key properties of (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid?
(2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid has a molecular weight of 369.42 g/mol, XLogP of 2.38, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dibenzyl-5-(carboxymethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).