4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid

C22H27N3O4 — CID 119168687

IUPAC4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-15(2)19(25-22(29)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(11-9-16)21(27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyZYTKRVALEXEJOE-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.57
Rot. Bonds9

About 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid

4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid (PubChem CID 119168687) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
PubChem CID119168687
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid
SMILESCC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H27N3O4/c1-15(2)19(25-22(29)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(11-9-16)21(27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyZYTKRVALEXEJOE-UHFFFAOYSA-N
XLogP2.57
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
2-(benzylcarbamoylamino)-N-(3-hydroxypropyl)-3-methylbutanamide
CID 78854431
2-(benzylcarbamoylamino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylbutanamide
CID 55543538
2-(benzylcarbamoylamino)-3-methyl-N-[2-(methylamino)ethyl]butanamide
CID 119502329
3-methyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 42703737
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
2-(benzylcarbamoylamino)-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 55596529
methyl 3-methyl-2-(2-phenylethylcarbamoylamino)butanoate
CID 3952798
methyl (2S)-2-(benzylcarbamoylamino)-3-methylbutanoate
CID 2002081
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]ethyl]benzoic acid
CID 61160853
2-(benzylcarbamoylamino)-N-[4-(cyanomethyl)phenyl]-3-methylbutanamide
CID 55544264

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid (CID 119168687) is 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid is CC(C)C(NC(=O)NCc1ccccc1)C(=O)NCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid?
The InChIKey is ZYTKRVALEXEJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-15(2)19(25-22(29)24-14-17-6-4-3-5-7-17)20(26)23-13-12-16-8-10-18(11-9-16)21(27)28/h3-11,15,19H,12-14H2,1-2H3,(H,23,26)(H,27,28)(H2,24,25,29).
What are the key properties of 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid?
4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 2.57, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(benzylcarbamoylamino)-3-methylbutanoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 119168687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).