4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid

C22H24N2O6 — CID 84566625

IUPAC4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid
SMILESCOc1ccccc1OCC(=O)N(CCC(=O)Nc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C22H24N2O6/c1-29-18-4-2-3-5-19(18)30-14-21(26)24(17-10-11-17)13-12-20(25)23-16-8-6-15(7-9-16)22(27)28/h2-9,17H,10-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyRHDVFXWUSBQNNS-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.79
Rot. Bonds10

About 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid

4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid (PubChem CID 84566625) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid.

Molecular Properties

Compound Name4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid
PubChem CID84566625
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid
SMILESCOc1ccccc1OCC(=O)N(CCC(=O)Nc1ccc(C(=O)O)cc1)C1CC1
InChIInChI=1S/C22H24N2O6/c1-29-18-4-2-3-5-19(18)30-14-21(26)24(17-10-11-17)13-12-20(25)23-16-8-6-15(7-9-16)22(27)28/h2-9,17H,10-14H2,1H3,(H,23,25)(H,27,28)
InChIKeyRHDVFXWUSBQNNS-UHFFFAOYSA-N
XLogP2.79
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid with MolForge

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Related Compounds

3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-(4-fluorophenyl)propanamide
CID 84565960
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-[4-(4-methylpiperidin-1-yl)phenyl]propanamide
CID 84566029
5-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]-2-hydroxybenzoic acid
CID 84566023
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 84566682
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 60843698
N-(3-bromophenyl)-3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 84565965
N-(5-acetamido-2-ethylphenyl)-3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanamide
CID 84566672
propyl 3-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoate
CID 84566637
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-(4-hydroxycyclohexyl)propanamide
CID 84565814
2-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]-2-phenylacetic acid
CID 84565799
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 84564048
3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]-N-pentylpropanamide
CID 84565149

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid?
The IUPAC name of 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid (CID 84566625) is 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid.
What is the SMILES notation for 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid?
The canonical SMILES for 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid is COc1ccccc1OCC(=O)N(CCC(=O)Nc1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid?
The InChIKey is RHDVFXWUSBQNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-29-18-4-2-3-5-19(18)30-14-21(26)24(17-10-11-17)13-12-20(25)23-16-8-6-15(7-9-16)22(27)28/h2-9,17H,10-14H2,1H3,(H,23,25)(H,27,28).
What are the key properties of 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid?
4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid has a molecular weight of 412.44 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclopropyl-[2-(2-methoxyphenoxy)acetyl]amino]propanoylamino]benzoic acid is sourced from PubChem (CID 84566625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).