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

C22H25NO5 — CID 14557663

IUPAC(2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO5/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1
InChIKeyJUUGRNXBMBREMY-RTBURBONSA-N
MW383.44 g/mol
LogP2.77
Rot. Bonds11

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

(2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid (PubChem CID 14557663) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid
PubChem CID14557663
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid
SMILESO=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H25NO5/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1
InChIKeyJUUGRNXBMBREMY-RTBURBONSA-N
XLogP2.77
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.77
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-(2-carboxyethylamino)-5-oxopentanoic acid?
The IUPAC name of (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid (CID 14557663) is (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid is O=C(O)CCNC(=O)[C@H](Cc1ccccc1)C[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid?
The InChIKey is JUUGRNXBMBREMY-RTBURBONSA-N. The full InChI is InChI=1S/C22H25NO5/c24-20(25)11-12-23-21(26)18(13-16-7-3-1-4-8-16)15-19(22(27)28)14-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,26)(H,24,25)(H,27,28)/t18-,19-/m1/s1.
What are the key properties of (2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid?
(2S,4S)-2,4-dibenzyl-5-(2-carboxyethylamino)-5-oxopentanoic acid has a molecular weight of 383.44 g/mol, XLogP of 2.77, 11 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-(2-carboxyethylamino)-5-oxopentanoic acid is sourced from PubChem (CID 14557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).