3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid

C24H27FN2O4 — CID 67490732

IUPAC3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C24H27FN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29)
InChIKeyRBVIUUMANAIOOS-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.24
Rot. Bonds8

About 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid

3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid (PubChem CID 67490732) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
PubChem CID67490732
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Name3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
SMILESCc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(F)cc12
InChIInChI=1S/C24H27FN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29)
InChIKeyRBVIUUMANAIOOS-UHFFFAOYSA-N
XLogP5.24
TPSA82.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[1-(5-bromo-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid
CID 159635781
3-[[4-[[cyclohexyl-(6-fluoro-3-methyl-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoic acid
CID 68629306
ethyl 3-[[4-[[1-(4-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoate
CID 66778829
3-[methyl-[4-[[2-methyl-1-[3-methyl-5-[(3-methyloxetan-3-yl)methoxy]-1-benzofuran-2-yl]heptyl]amino]benzoyl]amino]propanoic acid
CID 67490674
3-[[6-[[1-[5-(cyclopropylmethoxy)-3-methyl-1-benzofuran-2-yl]-2-methylpropyl]amino]pyridine-3-carbonyl]-methylamino]propanoic acid
CID 66779319
(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethanone;3-[[4-[[(5-methoxy-3-methyl-1-benzofuran-2-yl)-phenylmethyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777360
ethyl 3-[[4-[[cyclohexyl-[5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoate
CID 66778108
3-[[4-[[cyclohexyl-[3-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-1-benzofuran-2-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 66777368
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
2-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)-methylamino]acetic acid
CID 43241803
ethyl 3-[[4-[[(5-amino-3-methyl-1-benzofuran-2-yl)-cyclohexylmethyl]amino]benzoyl]-methylamino]propanoate
CID 66778821
fluoro 3-[[4-[[cyclohexyl-(3-methyl-5-phenylmethoxy-1-benzofuran-2-yl)methyl]amino]benzoyl]-methylamino]propanoate
CID 143859259

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid (CID 67490732) is 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid is Cc1c(C(Nc2ccc(C(=O)N(C)CCC(=O)O)cc2)C(C)C)oc2ccc(F)cc12.
What is the InChIKey of 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
The InChIKey is RBVIUUMANAIOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-14(2)22(23-15(3)19-13-17(25)7-10-20(19)31-23)26-18-8-5-16(6-9-18)24(30)27(4)12-11-21(28)29/h5-10,13-14,22,26H,11-12H2,1-4H3,(H,28,29).
What are the key properties of 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid?
3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid has a molecular weight of 426.49 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]amino]benzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 67490732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).