2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid

C25H24N2O5 — CID 121454831

IUPAC2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)NCCc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5/c26-21(25(29)30)13-17-3-7-19(8-4-17)24(28)27-12-11-16-1-5-18(6-2-16)20-9-10-22-23(14-20)32-15-31-22/h1-10,14,21H,11-13,15,26H2,(H,27,28)(H,29,30)
InChIKeyQIUNGUBPVBCPEE-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.01
Rot. Bonds8

About 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid

2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid (PubChem CID 121454831) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid
PubChem CID121454831
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)NCCc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24N2O5/c26-21(25(29)30)13-17-3-7-19(8-4-17)24(28)27-12-11-16-1-5-18(6-2-16)20-9-10-22-23(14-20)32-15-31-22/h1-10,14,21H,11-13,15,26H2,(H,27,28)(H,29,30)
InChIKeyQIUNGUBPVBCPEE-UHFFFAOYSA-N
XLogP3.01
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid
CID 121454725
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
2-amino-4-(1,3-benzodioxole-5-carbonylamino)butanoic acid
CID 70945719
2-amino-3-[4-[2-(2-phenylphenyl)ethylcarbamoyl]phenyl]propanoic acid
CID 121454810
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 18117689
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
(2S)-2-amino-3-[4-(2,3-dihydro-1-benzofuran-5-yl)phenyl]propanoic acid
CID 172529875
N-[4-(4-fluorophenyl)butyl]-1,3-benzodioxole-5-carboxamide
CID 110288748
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796048
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid (CID 121454831) is 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid is NC(Cc1ccc(C(=O)NCCc2ccc(-c3ccc4c(c3)OCO4)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid?
The InChIKey is QIUNGUBPVBCPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c26-21(25(29)30)13-17-3-7-19(8-4-17)24(28)27-12-11-16-1-5-18(6-2-16)20-9-10-22-23(14-20)32-15-31-22/h1-10,14,21H,11-13,15,26H2,(H,27,28)(H,29,30).
What are the key properties of 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).