3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H19N3O4 — CID 62994020

IUPAC3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1
InChIInChI=1S/C13H19N3O4/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-5-14-11(6-10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyUZHSWGZECIAEDH-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.95
Rot. Bonds6

About 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62994020) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID62994020
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCOc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1
InChIInChI=1S/C13H19N3O4/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-5-14-11(6-10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyUZHSWGZECIAEDH-UHFFFAOYSA-N
XLogP0.95
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-butan-2-yloxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122009244
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-propan-2-ylamino]propanoic acid
CID 62992810
3-[(3-ethoxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122002239
2-methyl-3-[methyl-[(3-methylphenyl)methylcarbamoyl]amino]propanoic acid
CID 55007666
3-[(2-methoxyquinolin-4-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003996
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
(2R)-2-[(2-methoxy-4-pyridinyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78919876
3-[(4-ethylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 106900482
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
3-[(2-methoxy-4-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122006283
3-[[4-(3-methoxypropoxy)phenyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122013930
3-[(3-cyclopentyloxy-4-methoxyphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122000764

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 62994020) is 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is COc1cc(CNC(=O)N(C)CC(C)C(=O)O)ccn1.
What is the InChIKey of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is UZHSWGZECIAEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9(12(17)18)8-16(2)13(19)15-7-10-4-5-14-11(6-10)20-3/h4-6,9H,7-8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-4-pyridinyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62994020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).