2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid

C23H32N2O6 — CID 54013620

IUPAC2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid
SMILESCOC(Cc1ccc(C(C)(C(=O)O)c2ccc(CC(OC)OC)cc2N)c(N)c1)OC
InChIInChI=1S/C23H32N2O6/c1-23(22(26)27,16-8-6-14(10-18(16)24)12-20(28-2)29-3)17-9-7-15(11-19(17)25)13-21(30-4)31-5/h6-11,20-21H,12-13,24-25H2,1-5H3,(H,26,27)
InChIKeyKUBSSMSTFLVUNK-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.56
Rot. Bonds11

About 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid

2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid (PubChem CID 54013620) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid
PubChem CID54013620
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid
SMILESCOC(Cc1ccc(C(C)(C(=O)O)c2ccc(CC(OC)OC)cc2N)c(N)c1)OC
InChIInChI=1S/C23H32N2O6/c1-23(22(26)27,16-8-6-14(10-18(16)24)12-20(28-2)29-3)17-9-7-15(11-19(17)25)13-21(30-4)31-5/h6-11,20-21H,12-13,24-25H2,1-5H3,(H,26,27)
InChIKeyKUBSSMSTFLVUNK-UHFFFAOYSA-N
XLogP2.56
TPSA126.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid?
The IUPAC name of 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid (CID 54013620) is 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid.
What is the SMILES notation for 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid?
The canonical SMILES for 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid is COC(Cc1ccc(C(C)(C(=O)O)c2ccc(CC(OC)OC)cc2N)c(N)c1)OC.
What is the InChIKey of 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid?
The InChIKey is KUBSSMSTFLVUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-23(22(26)27,16-8-6-14(10-18(16)24)12-20(28-2)29-3)17-9-7-15(11-19(17)25)13-21(30-4)31-5/h6-11,20-21H,12-13,24-25H2,1-5H3,(H,26,27).
What are the key properties of 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid?
2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid has a molecular weight of 432.52 g/mol, XLogP of 2.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[2-amino-4-(2,2-dimethoxyethyl)phenyl]propanoic acid is sourced from PubChem (CID 54013620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).