3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

C26H27N3O4 — CID 10388816

IUPAC3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(C)CC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
InChIKeyCQECYVMYMPYNBF-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.40
Rot. Bonds8

About 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid

3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (PubChem CID 10388816) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
PubChem CID10388816
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(C)CC(=O)O)cc2)cc1
InChIInChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33)
InChIKeyCQECYVMYMPYNBF-UHFFFAOYSA-N
XLogP5.40
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid with MolForge

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Related Compounds

(1R,2R)-2-((4'-(((Phenylamino)carbonyl)amino)(1,1'-biphenyl)-4-yl)carbonyl)cyclopentanecarboxylic acid
CID 24768261
(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
2-[4-(Carbamoylamino)phenyl]propanoic acid
CID 12436937
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
3-(3-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 9982665
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(1R,2R)-2-({4-[4-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)phenyl]phenyl}carbonyl)cyclopentane-1-carboxylic acid
CID 24768262
[4-(3-Adamantan-1-yl-ureido)-phenyl]-acetic acid
CID 44582486
2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
(3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647511

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid (CID 10388816) is 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc(C(C)CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
The InChIKey is CQECYVMYMPYNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-5-3-4-6-23(17)29-26(33)28-22-11-7-19(8-12-22)16-24(30)27-21-13-9-20(10-14-21)18(2)15-25(31)32/h3-14,18H,15-16H2,1-2H3,(H,27,30)(H,31,32)(H2,28,29,33).
What are the key properties of 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid?
3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid has a molecular weight of 445.52 g/mol, XLogP of 5.40, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]butanoic acid is sourced from PubChem (CID 10388816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).