4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid

C14H21N3O3 — CID 107586010

IUPAC4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
SMILESCc1cncc(NC(=O)NC(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9-5-10(8-15-7-9)16-13(20)17-11(6-12(18)19)14(2,3)4/h5,7-8,11H,6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYPUHXDOTDLGBNN-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.40
Rot. Bonds4

About 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid

4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid (PubChem CID 107586010) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
PubChem CID107586010
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
SMILESCc1cncc(NC(=O)NC(CC(=O)O)C(C)(C)C)c1
InChIInChI=1S/C14H21N3O3/c1-9-5-10(8-15-7-9)16-13(20)17-11(6-12(18)19)14(2,3)4/h5,7-8,11H,6H2,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYPUHXDOTDLGBNN-UHFFFAOYSA-N
XLogP2.40
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid?
The IUPAC name of 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid (CID 107586010) is 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid is Cc1cncc(NC(=O)NC(CC(=O)O)C(C)(C)C)c1.
What is the InChIKey of 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid?
The InChIKey is YPUHXDOTDLGBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-5-10(8-15-7-9)16-13(20)17-11(6-12(18)19)14(2,3)4/h5,7-8,11H,6H2,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid?
4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[(5-methyl-3-pyridinyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107586010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).