(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid

C24H29NO6 — CID 10094048

IUPAC(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid
SMILESCOCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIInChI=1S/C24H29NO6/c1-31-14-12-20(24(29)30)16-21(23(28)25-13-11-22(26)27)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-16H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-,21?/m1/s1
InChIKeySVOCYLFAFQGFHR-VQCQRNETSA-N
MW427.50 g/mol
LogP3.23
Rot. Bonds13

About (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid

(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid (PubChem CID 10094048) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid
PubChem CID10094048
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid
SMILESCOCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIInChI=1S/C24H29NO6/c1-31-14-12-20(24(29)30)16-21(23(28)25-13-11-22(26)27)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-16H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-,21?/m1/s1
InChIKeySVOCYLFAFQGFHR-VQCQRNETSA-N
XLogP3.23
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid?
The IUPAC name of (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid (CID 10094048) is (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid.
What is the SMILES notation for (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid?
The canonical SMILES for (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid is COCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O.
What is the InChIKey of (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid?
The InChIKey is SVOCYLFAFQGFHR-VQCQRNETSA-N. The full InChI is InChI=1S/C24H29NO6/c1-31-14-12-20(24(29)30)16-21(23(28)25-13-11-22(26)27)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21H,11-16H2,1H3,(H,25,28)(H,26,27)(H,29,30)/t20-,21?/m1/s1.
What are the key properties of (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid?
(2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid has a molecular weight of 427.50 g/mol, XLogP of 3.23, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-(2-carboxyethylamino)-2-(2-methoxyethyl)-5-oxo-4-[(4-phenylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 10094048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).