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

C13H19N3O3 — CID 81065938

IUPAC4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid
SMILESCc1cc(NCC(C)CC(=O)O)c(C(N)=O)c(C)n1
InChIInChI=1S/C13H19N3O3/c1-7(4-11(17)18)6-15-10-5-8(2)16-9(3)12(10)13(14)19/h5,7H,4,6H2,1-3H3,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyPNVLHMQPLPEECZ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.32
Rot. Bonds6

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

4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid (PubChem CID 81065938) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid
PubChem CID81065938
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid
SMILESCc1cc(NCC(C)CC(=O)O)c(C(N)=O)c(C)n1
InChIInChI=1S/C13H19N3O3/c1-7(4-11(17)18)6-15-10-5-8(2)16-9(3)12(10)13(14)19/h5,7H,4,6H2,1-3H3,(H2,14,19)(H,15,16)(H,17,18)
InChIKeyPNVLHMQPLPEECZ-UHFFFAOYSA-N
XLogP1.32
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid (CID 81065938) is 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid is Cc1cc(NCC(C)CC(=O)O)c(C(N)=O)c(C)n1.
What is the InChIKey of 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid?
The InChIKey is PNVLHMQPLPEECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7(4-11(17)18)6-15-10-5-8(2)16-9(3)12(10)13(14)19/h5,7H,4,6H2,1-3H3,(H2,14,19)(H,15,16)(H,17,18).
What are the key properties of 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid?
4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carbamoyl-2,6-dimethyl-4-pyridinyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 81065938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).