3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid

C27H30N2O4 — CID 143799638

IUPAC3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
SMILESCCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C27H30N2O4/c1-2-6-23(29-21-13-11-20(12-14-21)27(32)28-16-15-25(30)31)22-17-24(18-7-4-3-5-8-18)33-26(22)19-9-10-19/h3-5,7-8,11-14,17,19,23,29H,2,6,9-10,15-16H2,1H3,(H,28,32)(H,30,31)
InChIKeyMSQJZAQWVGKGRU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.98
Rot. Bonds11

About 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid

3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid (PubChem CID 143799638) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
PubChem CID143799638
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
SMILESCCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C1CC1
InChIInChI=1S/C27H30N2O4/c1-2-6-23(29-21-13-11-20(12-14-21)27(32)28-16-15-25(30)31)22-17-24(18-7-4-3-5-8-18)33-26(22)19-9-10-19/h3-5,7-8,11-14,17,19,23,29H,2,6,9-10,15-16H2,1H3,(H,28,32)(H,30,31)
InChIKeyMSQJZAQWVGKGRU-UHFFFAOYSA-N
XLogP5.98
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481
3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
CID 59529370
3-[[4-[1-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]pentylamino]benzoyl]amino]propanoic acid
CID 146250309
3-[[4-[[(2S)-1-[4-(1-benzofuran-2-yl)anilino]-1-oxohexan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146239959
3-[[4-[1-[4-(1-benzofuran-2-yl)phenyl]hexan-2-ylamino]benzoyl]amino]propanoic acid
CID 146224351
3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 59529586
3-[[4-[[2-methyl-1-(2-methyl-5-phenylthiophen-3-yl)heptyl]amino]benzoyl]amino]propanoic acid
CID 70870261
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-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
CID 59529385
3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 59529515
3-[[4-[[(1R)-1-[4-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)phenyl]pentyl]amino]benzoyl]amino]propanoic acid
CID 146236819

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid (CID 143799638) is 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid is CCCC(Nc1ccc(C(=O)NCCC(=O)O)cc1)c1cc(-c2ccccc2)oc1C1CC1.
What is the InChIKey of 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid?
The InChIKey is MSQJZAQWVGKGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-2-6-23(29-21-13-11-20(12-14-21)27(32)28-16-15-25(30)31)22-17-24(18-7-4-3-5-8-18)33-26(22)19-9-10-19/h3-5,7-8,11-14,17,19,23,29H,2,6,9-10,15-16H2,1H3,(H,28,32)(H,30,31).
What are the key properties of 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid?
3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.98, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143799638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).