2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

C14H19N3O4 — CID 114700737

IUPAC2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1cnccc1CNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-9-7-15-5-4-10(9)8-16-13(21)17-11(18)6-14(2,3)12(19)20/h4-5,7H,6,8H2,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeySWJDEQNTFMZMHL-UHFFFAOYSA-N
MW293.32 g/mol
LogP1.22
Rot. Bonds5

About 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid

2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (PubChem CID 114700737) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
PubChem CID114700737
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
SMILESCc1cnccc1CNC(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C14H19N3O4/c1-9-7-15-5-4-10(9)8-16-13(21)17-11(18)6-14(2,3)12(19)20/h4-5,7H,6,8H2,1-3H3,(H,19,20)(H2,16,17,18,21)
InChIKeySWJDEQNTFMZMHL-UHFFFAOYSA-N
XLogP1.22
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]oxyacetic acid
CID 114701433
4-[(4-bromophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65299830
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2,2-dimethyl-4-[(1-methylpyrazol-4-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301891
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398
5-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114701436
2-[1-[2-[(3-methyl-4-pyridinyl)methylamino]-2-oxoethyl]cyclopentyl]acetic acid
CID 114698483
N,N-dimethyl-6-[(3-methyl-4-pyridinyl)methylamino]pyridine-3-carboxamide
CID 114700898
6-amino-4,4-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]hexanamide
CID 114700367
(2S)-3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 104941438
4-amino-N-[(3-methyl-4-pyridinyl)methyl]butanamide
CID 114700223

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid (CID 114700737) is 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is Cc1cnccc1CNC(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
The InChIKey is SWJDEQNTFMZMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c1-9-7-15-5-4-10(9)8-16-13(21)17-11(18)6-14(2,3)12(19)20/h4-5,7H,6,8H2,1-3H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid?
2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid has a molecular weight of 293.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 114700737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).