3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid

C12H17N3O3 — CID 81050962

IUPAC3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1cc(NCC(C)C(=O)O)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H17N3O3/c1-6(12(17)18)5-14-9-4-7(2)15-8(3)10(9)11(13)16/h4,6H,5H2,1-3H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyAQKDGNKLVYRRFU-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.93
Rot. Bonds5

About 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid

3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid (PubChem CID 81050962) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid
PubChem CID81050962
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid
SMILESCc1cc(NCC(C)C(=O)O)c(C(N)=O)c(C)n1
InChIInChI=1S/C12H17N3O3/c1-6(12(17)18)5-14-9-4-7(2)15-8(3)10(9)11(13)16/h4,6H,5H2,1-3H3,(H2,13,16)(H,14,15)(H,17,18)
InChIKeyAQKDGNKLVYRRFU-UHFFFAOYSA-N
XLogP0.93
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid (CID 81050962) is 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid is Cc1cc(NCC(C)C(=O)O)c(C(N)=O)c(C)n1.
What is the InChIKey of 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid?
The InChIKey is AQKDGNKLVYRRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-6(12(17)18)5-14-9-4-7(2)15-8(3)10(9)11(13)16/h4,6H,5H2,1-3H3,(H2,13,16)(H,14,15)(H,17,18).
What are the key properties of 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid?
3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 81050962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).