4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid

C9H16N2O6 — CID 21191620

IUPAC4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid
SMILESCCOC(=O)N(CC(=O)O)C(CCN)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-2-17-9(16)11(5-7(12)13)6(3-4-10)8(14)15/h6H,2-5,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyLGZGBGLHCIQMQK-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.67
Rot. Bonds7

About 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid

4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid (PubChem CID 21191620) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid
PubChem CID21191620
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Name4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid
SMILESCCOC(=O)N(CC(=O)O)C(CCN)C(=O)O
InChIInChI=1S/C9H16N2O6/c1-2-17-9(16)11(5-7(12)13)6(3-4-10)8(14)15/h6H,2-5,10H2,1H3,(H,12,13)(H,14,15)
InChIKeyLGZGBGLHCIQMQK-UHFFFAOYSA-N
XLogP-0.67
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid?
The IUPAC name of 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid (CID 21191620) is 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid.
What is the SMILES notation for 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid?
The canonical SMILES for 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid is CCOC(=O)N(CC(=O)O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid?
The InChIKey is LGZGBGLHCIQMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6/c1-2-17-9(16)11(5-7(12)13)6(3-4-10)8(14)15/h6H,2-5,10H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid?
4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid has a molecular weight of 248.23 g/mol, XLogP of -0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[carboxymethyl(ethoxycarbonyl)amino]butanoic acid is sourced from PubChem (CID 21191620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).