2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid

C20H22Br2N2O4 — CID 69252955

IUPAC2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCc1cc(COc2c(Br)cc(Br)cc2C(=O)NCC(=O)O)cc(NC(C)C)c1
InChIInChI=1S/C20H22Br2N2O4/c1-11(2)24-15-5-12(3)4-13(6-15)10-28-19-16(7-14(21)8-17(19)22)20(27)23-9-18(25)26/h4-8,11,24H,9-10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyIXKDLRLEDXGEEM-UHFFFAOYSA-N
MW514.21 g/mol
LogP4.73
Rot. Bonds8

About 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid

2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid (PubChem CID 69252955) has the molecular formula C20H22Br2N2O4 and a molecular weight of 514.21 g/mol. Its IUPAC name is 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
PubChem CID69252955
Molecular FormulaC20H22Br2N2O4
Molecular Weight514.21 g/mol
Exact Mass511.99
IUPAC Name2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid
SMILESCc1cc(COc2c(Br)cc(Br)cc2C(=O)NCC(=O)O)cc(NC(C)C)c1
InChIInChI=1S/C20H22Br2N2O4/c1-11(2)24-15-5-12(3)4-13(6-15)10-28-19-16(7-14(21)8-17(19)22)20(27)23-9-18(25)26/h4-8,11,24H,9-10H2,1-3H3,(H,23,27)(H,25,26)
InChIKeyIXKDLRLEDXGEEM-UHFFFAOYSA-N
XLogP4.73
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.21
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid with MolForge

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Related Compounds

2-[3,5-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
2-[[4-[[3-(butan-2-ylamino)-5-methylphenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69245899
2-[[4-[[3-acetamido-5-(trifluoromethyl)phenyl]methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69317757
2-[[4-[(3-acetamido-5-cyanophenyl)methoxy]-3,5-dibromobenzoyl]amino]acetic acid
CID 69318805
2-[[4-[(3-amino-5-methylphenyl)methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69078952
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]anilino]-3-oxopropanoic acid
CID 69317762
3-[3,5-dibromo-4-[[3-(ethylsulfonylamino)-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 69082940
2-[[3,5-dibromo-4-[[3-cyano-5-(methanesulfonamido)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317855
2-[[4-[[3-(butan-2-ylamino)-5-(trifluoromethyl)phenyl]methoxy]-3,5-dichlorobenzoyl]amino]acetic acid
CID 69246563
5-methyl-4-[(2,4,6-tribromophenoxy)methyl]furan-2-carboxylic acid
CID 63416345
3,5-dibromo-2-(3-ethyl-5-methylbenzoyl)oxybenzoic acid
CID 177194260
3-[3,5-dibromo-4-[[3-chloro-5-(propan-2-ylamino)phenyl]methoxy]anilino]-3-oxopropanoic acid;3-[3,5-dichloro-4-[[3-chloro-5-(ethylamino)phenyl]methoxy]phenyl]propanoic acid
CID 87883304

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid (CID 69252955) is 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid is Cc1cc(COc2c(Br)cc(Br)cc2C(=O)NCC(=O)O)cc(NC(C)C)c1.
What is the InChIKey of 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
The InChIKey is IXKDLRLEDXGEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N2O4/c1-11(2)24-15-5-12(3)4-13(6-15)10-28-19-16(7-14(21)8-17(19)22)20(27)23-9-18(25)26/h4-8,11,24H,9-10H2,1-3H3,(H,23,27)(H,25,26).
What are the key properties of 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid?
2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid has a molecular weight of 514.21 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-dibromo-2-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]benzoyl]amino]acetic acid is sourced from PubChem (CID 69252955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).