2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid

C13H17NO4 — CID 171384270

IUPAC2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid
SMILESCCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCSJCXOYCVKSSGR-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.53
Rot. Bonds6

About 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid

2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid (PubChem CID 171384270) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid
PubChem CID171384270
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid
SMILESCCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCSJCXOYCVKSSGR-UHFFFAOYSA-N
XLogP1.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid?
The IUPAC name of 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid (CID 171384270) is 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid.
What is the SMILES notation for 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid?
The canonical SMILES for 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid is CCN(CC(=O)O)C(C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid?
The InChIKey is CSJCXOYCVKSSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-14(8-11(15)16)12(13(17)18)10-6-4-9(2)5-7-10/h4-7,12H,3,8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid?
2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(ethyl)amino]-2-(4-methylphenyl)acetic acid is sourced from PubChem (CID 171384270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).