2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid

C26H27NO3 — CID 59738470

IUPAC2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30)
InChIKeyJXUWHKKVGRWWCB-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.77
Rot. Bonds9

About 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid

2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 59738470) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID59738470
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30)
InChIKeyJXUWHKKVGRWWCB-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid (CID 59738470) is 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is JXUWHKKVGRWWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 59738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).