3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

C22H27N3O4 — CID 122076935

IUPAC3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-22(2,3)25-20(28)16-9-11-17(12-10-16)23-21(29)24-18-7-5-6-15(14-18)8-13-19(26)27/h5-7,9-12,14H,4,8,13H2,1-3H3,(H,25,28)(H,26,27)(H2,23,24,29)
InChIKeyTYQWFKXQJUZPHO-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.27
Rot. Bonds8

About 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid

3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (PubChem CID 122076935) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
PubChem CID122076935
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-4-22(2,3)25-20(28)16-9-11-17(12-10-16)23-21(29)24-18-7-5-6-15(14-18)8-13-19(26)27/h5-7,9-12,14H,4,8,13H2,1-3H3,(H,25,28)(H,26,27)(H2,23,24,29)
InChIKeyTYQWFKXQJUZPHO-UHFFFAOYSA-N
XLogP4.27
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid with MolForge

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Related Compounds

3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-[3-[[4-(cyclopentylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076784
3-(carbamoylamino)-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 99193425
3-[3-[[4-(cyclopropylcarbamoyl)benzoyl]amino]phenyl]propanoic acid
CID 120538188
1-[3-(aminomethyl)phenyl]-3-(2-methylbutan-2-yl)urea
CID 43133022
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
2-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]phenoxy]acetic acid
CID 119181827
N-(2-methylbutan-2-yl)-3-(propanoylamino)benzamide
CID 17309747
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
4-[(2-aminoacetyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119297460
4-amino-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 119738238

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid (CID 122076935) is 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is CCC(C)(C)NC(=O)c1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)cc1.
What is the InChIKey of 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
The InChIKey is TYQWFKXQJUZPHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-22(2,3)25-20(28)16-9-11-17(12-10-16)23-21(29)24-18-7-5-6-15(14-18)8-13-19(26)27/h5-7,9-12,14H,4,8,13H2,1-3H3,(H,25,28)(H,26,27)(H2,23,24,29).
What are the key properties of 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid?
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid has a molecular weight of 397.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122076935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).