(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid

C23H27NO5 — CID 11741513

IUPAC(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H27NO5/c1-16(23(28)29)14-20(24-21(25)8-5-9-22(26)27)15-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,16,20H,5,8-9,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t16-,20+/m1/s1
InChIKeyXYPZEWFZPBNHRJ-UZLBHIALSA-N
MW397.47 g/mol
LogP3.75
Rot. Bonds11

About (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid

(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (PubChem CID 11741513) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
PubChem CID11741513
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid
SMILESC[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(=O)O
InChIInChI=1S/C23H27NO5/c1-16(23(28)29)14-20(24-21(25)8-5-9-22(26)27)15-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,16,20H,5,8-9,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t16-,20+/m1/s1
InChIKeyXYPZEWFZPBNHRJ-UZLBHIALSA-N
XLogP3.75
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid (CID 11741513) is (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is XYPZEWFZPBNHRJ-UZLBHIALSA-N. The full InChI is InChI=1S/C23H27NO5/c1-16(23(28)29)14-20(24-21(25)8-5-9-22(26)27)15-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-4,6-7,10-13,16,20H,5,8-9,14-15H2,1H3,(H,24,25)(H,26,27)(H,28,29)/t16-,20+/m1/s1.
What are the key properties of (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid?
(2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.75, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(4-carboxybutanoylamino)-2-methyl-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 11741513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).