2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid

C13H15NO7 — CID 23422748

IUPAC2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyKPMFADAAUFQRHE-UHFFFAOYSA-N
MW297.26 g/mol
LogP0.29
Rot. Bonds8

About 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid

2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid (PubChem CID 23422748) has the molecular formula C13H15NO7 and a molecular weight of 297.26 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid
PubChem CID23422748
Molecular FormulaC13H15NO7
Molecular Weight297.26 g/mol
Exact Mass297.08
IUPAC Name2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid
SMILESCOc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1
InChIInChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyKPMFADAAUFQRHE-UHFFFAOYSA-N
XLogP0.29
TPSA124.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.26
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid?
The IUPAC name of 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid (CID 23422748) is 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid is COc1ccc(C(C(=O)O)N(CC(=O)O)CC(=O)O)cc1.
What is the InChIKey of 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid?
The InChIKey is KPMFADAAUFQRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO7/c1-21-9-4-2-8(3-5-9)12(13(19)20)14(6-10(15)16)7-11(17)18/h2-5,12H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid?
2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid has a molecular weight of 297.26 g/mol, XLogP of 0.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)amino]-2-(4-methoxyphenyl)acetic acid is sourced from PubChem (CID 23422748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).