3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

C13H18N2O4 — CID 82319483

IUPAC3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1ccnc(N(CCC(=O)O)CC(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-9-3-5-14-11(7-9)15(6-4-12(16)17)8-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBXULPDONUBANLR-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.39
Rot. Bonds7

About 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid

3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 82319483) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID82319483
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1ccnc(N(CCC(=O)O)CC(C)C(=O)O)c1
InChIInChI=1S/C13H18N2O4/c1-9-3-5-14-11(7-9)15(6-4-12(16)17)8-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyBXULPDONUBANLR-UHFFFAOYSA-N
XLogP1.39
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[benzyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82317310
2-methyl-3-[2-methylpropanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321055
2-methyl-3-[(4-methyl-2-pyridinyl)-methylsulfonylamino]propanoic acid
CID 82321956
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82319525
3-[2-ethylbutanoyl-(4-methyl-2-pyridinyl)amino]propanoic acid
CID 82321156
3-[2-methylpropyl-(5-methyl-2-pyridinyl)amino]propanoic acid
CID 82319305
3-[3-carboxypropyl-(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82320174
3-[(4-bromo-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 122064988
2-methyl-3-[(4-methyl-2-pyridinyl)-(oxolane-2-carbonyl)amino]propanoic acid
CID 82321471
3-[carboxymethyl-(5-methyl-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82317128
3-[N-(2-carboxyethyl)-3-chloro-4-fluoroanilino]-2-methylpropanoic acid
CID 82319440
N'-ethyl-N'-(4-methyl-2-pyridinyl)-N-propan-2-ylethane-1,2-diamine
CID 62587832

Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid (CID 82319483) is 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is Cc1ccnc(N(CCC(=O)O)CC(C)C(=O)O)c1.
What is the InChIKey of 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is BXULPDONUBANLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9-3-5-14-11(7-9)15(6-4-12(16)17)8-10(2)13(18)19/h3,5,7,10H,4,6,8H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid?
3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 266.30 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-(4-methyl-2-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82319483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).