3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid

C12H16N2O6 — CID 147252154

IUPAC3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
SMILESNc1cc(OCCC(=O)O)c(OCCC(=O)O)cc1N
InChIInChI=1S/C12H16N2O6/c13-7-5-9(19-3-1-11(15)16)10(6-8(7)14)20-4-2-12(17)18/h5-6H,1-4,13-14H2,(H,15,16)(H,17,18)
InChIKeyCMXDNSIEKSJURV-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.56
Rot. Bonds8

About 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid

3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid (PubChem CID 147252154) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
PubChem CID147252154
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid
SMILESNc1cc(OCCC(=O)O)c(OCCC(=O)O)cc1N
InChIInChI=1S/C12H16N2O6/c13-7-5-9(19-3-1-11(15)16)10(6-8(7)14)20-4-2-12(17)18/h5-6H,1-4,13-14H2,(H,15,16)(H,17,18)
InChIKeyCMXDNSIEKSJURV-UHFFFAOYSA-N
XLogP0.56
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-2-methoxyphenoxy)propanoic acid
CID 63948669
3-(4-amino-2,5-difluorophenoxy)propanoic acid
CID 63947858
3-(2-amino-5-methylphenoxy)propanoic acid
CID 63948473
3-(2-amino-5-methoxyphenoxy)propanoic acid
CID 102702334
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
6-[5-amino-2-methoxy-4-[(E)-1-methoxyprop-1-enyl]phenoxy]hexanoic acid
CID 145156530
2-[2-[4,5-diamino-2-[2-(2-hydroxyethoxy)ethoxy]phenoxy]ethoxy]ethanol
CID 163651325
3-(2,5-dichloro-4-sulfamoylphenoxy)propanoic acid
CID 43164622
3-(2-bromo-4-sulfamoylphenoxy)propanoic acid
CID 43164341
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
4-amino-3-(3-amino-3-oxopropoxy)benzoic acid
CID 43379838

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid?
The IUPAC name of 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid (CID 147252154) is 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid.
What is the SMILES notation for 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid?
The canonical SMILES for 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid is Nc1cc(OCCC(=O)O)c(OCCC(=O)O)cc1N.
What is the InChIKey of 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid?
The InChIKey is CMXDNSIEKSJURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c13-7-5-9(19-3-1-11(15)16)10(6-8(7)14)20-4-2-12(17)18/h5-6H,1-4,13-14H2,(H,15,16)(H,17,18).
What are the key properties of 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid?
3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-diamino-2-(2-carboxyethoxy)phenoxy]propanoic acid is sourced from PubChem (CID 147252154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).