3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid

C22H26N4O5 — CID 20616301

IUPAC3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C22H26N4O5/c1-14-5-3-4-6-18(14)26-22(31)25-17-9-7-16(8-10-17)24-20(28)12-11-19(27)23-15(2)13-21(29)30/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)
InChIKeyLXTYCHDYLLBBJL-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.34
Rot. Bonds9

About 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid

3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid (PubChem CID 20616301) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
PubChem CID20616301
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1
InChIInChI=1S/C22H26N4O5/c1-14-5-3-4-6-18(14)26-22(31)25-17-9-7-16(8-10-17)24-20(28)12-11-19(27)23-15(2)13-21(29)30/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31)
InChIKeyLXTYCHDYLLBBJL-UHFFFAOYSA-N
XLogP3.34
TPSA136.63 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
ethane;(3R)-3-[[2-[(3S)-1-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxopyrrolidin-3-yl]acetyl]amino]butanoic acid
CID 159718193
3-[[2-[3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]butanoic acid
CID 18667707
(3S)-3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]-4-morpholin-4-ylbutanoic acid;2,2,2-trifluoroacetic acid
CID 159966503
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
2-[[4-(2-methylanilino)-4-oxobutanoyl]amino]acetic acid
CID 82042572
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-chloro-2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
CID 141036417
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
N-(4-chlorophenyl)-N'-[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7316761
N-(4-chlorophenyl)-N'-[(2R)-4-phenylbutan-2-yl]butanediamide
CID 7316762
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid (CID 20616301) is 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid is Cc1ccccc1NC(=O)Nc1ccc(NC(=O)CCC(=O)NC(C)CC(=O)O)cc1.
What is the InChIKey of 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is LXTYCHDYLLBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-14-5-3-4-6-18(14)26-22(31)25-17-9-7-16(8-10-17)24-20(28)12-11-19(27)23-15(2)13-21(29)30/h3-10,15H,11-13H2,1-2H3,(H,23,27)(H,24,28)(H,29,30)(H2,25,26,31).
What are the key properties of 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid?
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 426.47 g/mol, XLogP of 3.34, 9 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 20616301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).