(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid

C25H31NO5 — CID 10048056

IUPAC(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid
SMILESCCCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIInChI=1S/C25H31NO5/c1-2-3-7-21(25(30)31)17-22(24(29)26-15-14-23(27)28)16-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22?/m1/s1
InChIKeyBLXORZIAQIOBPU-ZMFCMNQTSA-N
MW425.53 g/mol
LogP4.38
Rot. Bonds13

About (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid

(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid (PubChem CID 10048056) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid
PubChem CID10048056
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid
SMILESCCCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O
InChIInChI=1S/C25H31NO5/c1-2-3-7-21(25(30)31)17-22(24(29)26-15-14-23(27)28)16-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22?/m1/s1
InChIKeyBLXORZIAQIOBPU-ZMFCMNQTSA-N
XLogP4.38
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid?
The IUPAC name of (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid (CID 10048056) is (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid?
The canonical SMILES for (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid is CCCC[C@H](CC(Cc1ccc(-c2ccccc2)cc1)C(=O)NCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid?
The InChIKey is BLXORZIAQIOBPU-ZMFCMNQTSA-N. The full InChI is InChI=1S/C25H31NO5/c1-2-3-7-21(25(30)31)17-22(24(29)26-15-14-23(27)28)16-18-10-12-20(13-11-18)19-8-5-4-6-9-19/h4-6,8-13,21-22H,2-3,7,14-17H2,1H3,(H,26,29)(H,27,28)(H,30,31)/t21-,22?/m1/s1.
What are the key properties of (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid?
(2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid has a molecular weight of 425.53 g/mol, XLogP of 4.38, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-3-(2-carboxyethylamino)-3-oxo-2-[(4-phenylphenyl)methyl]propyl]hexanoic acid is sourced from PubChem (CID 10048056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).