3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

C12H16N2O4 — CID 82317128

IUPAC3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(=O)O)CC(C)C(=O)O)nc1
InChIInChI=1S/C12H16N2O4/c1-8-3-4-10(13-5-8)14(7-11(15)16)6-9(2)12(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQBWSIVPUYIRJJP-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.00
Rot. Bonds6

About 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82317128) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82317128
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1ccc(N(CC(=O)O)CC(C)C(=O)O)nc1
InChIInChI=1S/C12H16N2O4/c1-8-3-4-10(13-5-8)14(7-11(15)16)6-9(2)12(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQBWSIVPUYIRJJP-UHFFFAOYSA-N
XLogP1.00
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[ethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 66279259
2-methyl-3-[(5-methyl-2-pyridinyl)-(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82319778
3-[2-methylpropyl-(5-methyl-2-pyridinyl)amino]propanoic acid
CID 82319305
3-[carboxymethyl-(5-methyl-1,2-oxazol-3-yl)amino]-2-methylpropanoic acid
CID 82317133
3-[(5-chloro-2-pyridinyl)-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82319223
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
3-[ethyl-(5-methylpyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 63208615
2-methyl-3-[(5-methyl-2-pyridinyl)-(thiophene-2-carbonyl)amino]propanoic acid
CID 82321548
2-[(5-cyano-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 63064843
3-[(5-chloro-2-pyridinyl)-[3-(dimethylamino)propyl]amino]-2-methylpropanoic acid
CID 82320041
2-methyl-3-[methyl-[(5-methyl-2-pyridinyl)carbamoyl]amino]propanoic acid
CID 122089410
3-[cyanomethyl-(5-nitro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82309964

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82317128) is 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is Cc1ccc(N(CC(=O)O)CC(C)C(=O)O)nc1.
What is the InChIKey of 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is QBWSIVPUYIRJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-8-3-4-10(13-5-8)14(7-11(15)16)6-9(2)12(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82317128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).