3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid

C27H31FN2O5 — CID 59529515

IUPAC3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1
InChIInChI=1S/C27H31FN2O5/c1-16(2)13-23(30-20-8-5-18(6-9-20)27(33)29-12-11-26(31)32)22-15-25(35-17(22)3)21-10-7-19(28)14-24(21)34-4/h5-10,14-16,23,30H,11-13H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyOASWVDQSQCWCTH-UHFFFAOYSA-N
MW482.55 g/mol
LogP5.81
Rot. Bonds11

About 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529515) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529515
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCOc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1
InChIInChI=1S/C27H31FN2O5/c1-16(2)13-23(30-20-8-5-18(6-9-20)27(33)29-12-11-26(31)32)22-15-25(35-17(22)3)21-10-7-19(28)14-24(21)34-4/h5-10,14-16,23,30H,11-13H2,1-4H3,(H,29,33)(H,31,32)
InChIKeyOASWVDQSQCWCTH-UHFFFAOYSA-N
XLogP5.81
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.55
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoic acid
CID 68511649
3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
CID 68513749
3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 59529586
3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529401
3-[[4-[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 59529452
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
3-[[4-[[(2S)-1-[4-(2,4-dichlorophenyl)-3,5-difluorophenoxy]-4-methylpentan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224099
3-[[4-[[cyclohexyl-[5-(4-fluoro-2-methylphenyl)-2-methylfuran-3-yl]methyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529303
3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
CID 143799638
3-[[4-[[1-[4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]phenyl]-2-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 146236698

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid (CID 59529515) is 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid is COc1cc(F)ccc1-c1cc(C(CC(C)C)Nc2ccc(C(=O)NCCC(=O)O)cc2)c(C)o1.
What is the InChIKey of 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is OASWVDQSQCWCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-16(2)13-23(30-20-8-5-18(6-9-20)27(33)29-12-11-26(31)32)22-15-25(35-17(22)3)21-10-7-19(28)14-24(21)34-4/h5-10,14-16,23,30H,11-13H2,1-4H3,(H,29,33)(H,31,32).
What are the key properties of 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 482.55 g/mol, XLogP of 5.81, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).