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

C26H26N2O5 — CID 121454725

IUPAC2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)NCCCc2ccccc2-c2ccc3c(c2)OCO3)cc1)C(=O)O
InChIInChI=1S/C26H26N2O5/c27-22(26(30)31)14-17-7-9-19(10-8-17)25(29)28-13-3-5-18-4-1-2-6-21(18)20-11-12-23-24(15-20)33-16-32-23/h1-2,4,6-12,15,22H,3,5,13-14,16,27H2,(H,28,29)(H,30,31)
InChIKeyAXNJAIUPWVHCTF-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.40
Rot. Bonds9

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

2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid (PubChem CID 121454725) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid
PubChem CID121454725
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(C(=O)NCCCc2ccccc2-c2ccc3c(c2)OCO3)cc1)C(=O)O
InChIInChI=1S/C26H26N2O5/c27-22(26(30)31)14-17-7-9-19(10-8-17)25(29)28-13-3-5-18-4-1-2-6-21(18)20-11-12-23-24(15-20)33-16-32-23/h1-2,4,6-12,15,22H,3,5,13-14,16,27H2,(H,28,29)(H,30,31)
InChIKeyAXNJAIUPWVHCTF-UHFFFAOYSA-N
XLogP3.40
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid (CID 121454725) is 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid is NC(Cc1ccc(C(=O)NCCCc2ccccc2-c2ccc3c(c2)OCO3)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid?
The InChIKey is AXNJAIUPWVHCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c27-22(26(30)31)14-17-7-9-19(10-8-17)25(29)28-13-3-5-18-4-1-2-6-21(18)20-11-12-23-24(15-20)33-16-32-23/h1-2,4,6-12,15,22H,3,5,13-14,16,27H2,(H,28,29)(H,30,31).
What are the key properties of 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid?
2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid has a molecular weight of 446.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[3-[2-(1,3-benzodioxol-5-yl)phenyl]propylcarbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 121454725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).