2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid

C21H21BrCl2N2O5 — CID 18448802

IUPAC2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)NC(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C21H21BrCl2N2O5/c1-10(2)20(28)26-17-5-4-13(9-14(17)22)31-19-15(23)6-12(7-16(19)24)8-18(27)25-11(3)21(29)30/h4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJEDPNAXNWDZOFX-UHFFFAOYSA-N
MW532.22 g/mol
LogP5.27
Rot. Bonds8

About 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid

2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid (PubChem CID 18448802) has the molecular formula C21H21BrCl2N2O5 and a molecular weight of 532.22 g/mol. Its IUPAC name is 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
PubChem CID18448802
Molecular FormulaC21H21BrCl2N2O5
Molecular Weight532.22 g/mol
Exact Mass530.00
IUPAC Name2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid
SMILESCC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)NC(C)C(=O)O)cc2Cl)cc1Br
InChIInChI=1S/C21H21BrCl2N2O5/c1-10(2)20(28)26-17-5-4-13(9-14(17)22)31-19-15(23)6-12(7-16(19)24)8-18(27)25-11(3)21(29)30/h4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyJEDPNAXNWDZOFX-UHFFFAOYSA-N
XLogP5.27
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.22
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid (CID 18448802) is 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid is CC(C)C(=O)Nc1ccc(Oc2c(Cl)cc(CC(=O)NC(C)C(=O)O)cc2Cl)cc1Br.
What is the InChIKey of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid?
The InChIKey is JEDPNAXNWDZOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrCl2N2O5/c1-10(2)20(28)26-17-5-4-13(9-14(17)22)31-19-15(23)6-12(7-16(19)24)8-18(27)25-11(3)21(29)30/h4-7,9-11H,8H2,1-3H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid?
2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid has a molecular weight of 532.22 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-bromo-4-(2-methylpropanoylamino)phenoxy]-3,5-dichlorophenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 18448802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).