2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid

C9H13NO8 — CID 20768420

IUPAC2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO8/c1-18-8(15)2-5(9(16)17)10(3-6(11)12)4-7(13)14/h5H,2-4H2,1H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyWVRLNWULBUQUGL-UHFFFAOYSA-N
MW263.20 g/mol
LogP-1.53
Rot. Bonds8

About 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid

2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 20768420) has the molecular formula C9H13NO8 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID20768420
Molecular FormulaC9H13NO8
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)CC(C(=O)O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H13NO8/c1-18-8(15)2-5(9(16)17)10(3-6(11)12)4-7(13)14/h5H,2-4H2,1H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyWVRLNWULBUQUGL-UHFFFAOYSA-N
XLogP-1.53
TPSA141.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid (CID 20768420) is 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)CC(C(=O)O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is WVRLNWULBUQUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO8/c1-18-8(15)2-5(9(16)17)10(3-6(11)12)4-7(13)14/h5H,2-4H2,1H3,(H,11,12)(H,13,14)(H,16,17).
What are the key properties of 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid?
2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 263.20 g/mol, XLogP of -1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 20768420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).