2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid

C12H17N3O3 — CID 114957107

IUPAC2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccncc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-3-4-13-6-10(8)7-15-12(18)14-5-9(2)11(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBWHQLVLHUBEJTK-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.91
Rot. Bonds5

About 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid

2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid (PubChem CID 114957107) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
PubChem CID114957107
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid
SMILESCc1ccncc1CNC(=O)NCC(C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-3-4-13-6-10(8)7-15-12(18)14-5-9(2)11(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBWHQLVLHUBEJTK-UHFFFAOYSA-N
XLogP0.91
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]propanoic acid
CID 114701374
4-methyl-2-[(4-methyl-3-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 114957104
2-methyl-3-(methylamino)-N-[(4-methyl-3-pyridinyl)methyl]propanamide
CID 114955965
1-[(4-methyl-3-pyridinyl)methyl]-3-propylurea
CID 114955224
3-[ethyl-[(4-methyl-3-pyridinyl)methylcarbamoyl]amino]-2-methylpropanoic acid
CID 114957124
2-methyl-3-[(3-methyl-4-pyridinyl)methylamino]propanoic acid
CID 114699734
2-methyl-3-[(3-methyl-2-pyridinyl)methylcarbamoylamino]propanoic acid
CID 55205966
4-[(4-methyl-3-pyridinyl)methylcarbamoyl]benzoic acid
CID 114957277
3-[(1,3-dimethylpyrazol-4-yl)methylcarbamoylamino]-2-methylpropanoic acid
CID 112671638
3-[(2-methoxyphenyl)methylcarbamoylamino]-2-methylpropanoic acid
CID 62669746
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387
2-methyl-3-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701398

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid (CID 114957107) is 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid is Cc1ccncc1CNC(=O)NCC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid?
The InChIKey is BWHQLVLHUBEJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-3-4-13-6-10(8)7-15-12(18)14-5-9(2)11(16)17/h3-4,6,9H,5,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid?
2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methyl-3-pyridinyl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 114957107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).