3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid

C12H16N2O5 — CID 4536076

IUPAC3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C12H16N2O5/c1-18-10-4-7(8(13)5-12(16)17)2-3-9(10)19-6-11(14)15/h2-4,8H,5-6,13H2,1H3,(H2,14,15)(H,16,17)
InChIKeyIXNFIEZDVQLKFQ-UHFFFAOYSA-N
MW268.27 g/mol
LogP0.03
Rot. Bonds7

About 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid

3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid (PubChem CID 4536076) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid
PubChem CID4536076
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid
SMILESCOc1cc(C(N)CC(=O)O)ccc1OCC(N)=O
InChIInChI=1S/C12H16N2O5/c1-18-10-4-7(8(13)5-12(16)17)2-3-9(10)19-6-11(14)15/h2-4,8H,5-6,13H2,1H3,(H2,14,15)(H,16,17)
InChIKeyIXNFIEZDVQLKFQ-UHFFFAOYSA-N
XLogP0.03
TPSA124.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid?
The IUPAC name of 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid (CID 4536076) is 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid is COc1cc(C(N)CC(=O)O)ccc1OCC(N)=O.
What is the InChIKey of 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid?
The InChIKey is IXNFIEZDVQLKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-10-4-7(8(13)5-12(16)17)2-3-9(10)19-6-11(14)15/h2-4,8H,5-6,13H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid?
3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]propanoic acid is sourced from PubChem (CID 4536076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).