2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid

C23H27NO5 — CID 14557727

IUPAC2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCCC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO5/c25-21(12-7-13-22(26)27)24-20(15-18-10-5-2-6-11-18)16-19(23(28)29)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBXOGLYYMYKLFJB-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.30
Rot. Bonds12

About 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid

2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid (PubChem CID 14557727) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid.

Molecular Properties

Compound Name2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid
PubChem CID14557727
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid
SMILESO=C(O)CCCC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C23H27NO5/c25-21(12-7-13-22(26)27)24-20(15-18-10-5-2-6-11-18)16-19(23(28)29)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyBXOGLYYMYKLFJB-UHFFFAOYSA-N
XLogP3.30
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid?
The IUPAC name of 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid (CID 14557727) is 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid.
What is the SMILES notation for 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid?
The canonical SMILES for 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid is O=C(O)CCCC(=O)NC(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid?
The InChIKey is BXOGLYYMYKLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c25-21(12-7-13-22(26)27)24-20(15-18-10-5-2-6-11-18)16-19(23(28)29)14-17-8-3-1-4-9-17/h1-6,8-11,19-20H,7,12-16H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid?
2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid has a molecular weight of 397.47 g/mol, XLogP of 3.30, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-(4-carboxybutanoylamino)-5-phenylpentanoic acid is sourced from PubChem (CID 14557727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).