4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid

C22H28N2O3 — CID 119357272

IUPAC4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCN(Cc1ccccc1)Cc1cccc(C(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C22H28N2O3/c1-22(2,13-12-20(25)26)23-21(27)19-11-7-10-18(14-19)16-24(3)15-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyHXYNZUNLLBOHQU-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.69
Rot. Bonds9

About 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid

4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid (PubChem CID 119357272) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid
PubChem CID119357272
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid
SMILESCN(Cc1ccccc1)Cc1cccc(C(=O)NC(C)(C)CCC(=O)O)c1
InChIInChI=1S/C22H28N2O3/c1-22(2,13-12-20(25)26)23-21(27)19-11-7-10-18(14-19)16-24(3)15-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyHXYNZUNLLBOHQU-UHFFFAOYSA-N
XLogP3.69
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-[(dimethylamino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 119357228
4-methyl-4-[[3-(sulfamoylmethyl)benzoyl]amino]pentanoic acid
CID 119204515
4-[(3-bromobenzoyl)amino]-4-methylpentanoic acid
CID 62041752
4-methyl-4-(naphthalene-2-carbonylamino)pentanoic acid
CID 62041314
4-[[3-(carbamoylamino)benzoyl]amino]-4-methylpentanoic acid
CID 119357561
4-methyl-4-[(3-nitrobenzoyl)amino]pentanoic acid
CID 62043921
4-[[4-(dimethylamino)benzoyl]amino]-4-methylpentanoic acid
CID 62044369
4-[[4-(hydroxymethyl)benzoyl]amino]-4-methylpentanoic acid
CID 62041548
3-[[2-methyl-5-(methylamino)-5-oxopentan-2-yl]carbamoyl]benzoic acid
CID 74241550
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
4-(1,3-benzothiazole-6-carbonylamino)-4-methylpentanoic acid
CID 62041776
4-[(4-chloro-3-methylbenzoyl)amino]-4-methylpentanoic acid
CID 112701096

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid (CID 119357272) is 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid is CN(Cc1ccccc1)Cc1cccc(C(=O)NC(C)(C)CCC(=O)O)c1.
What is the InChIKey of 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid?
The InChIKey is HXYNZUNLLBOHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-22(2,13-12-20(25)26)23-21(27)19-11-7-10-18(14-19)16-24(3)15-17-8-5-4-6-9-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid?
4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid has a molecular weight of 368.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[benzyl(methyl)amino]methyl]benzoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 119357272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).