2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid

C12H17N3O3 — CID 55057146

IUPAC2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-10(11(16)17)15-12(18)13-7-9-6-4-5-8(2)14-9/h4-6,10H,3,7H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyLEQKDVPLDHLTNY-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.05
Rot. Bonds5

About 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid

2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid (PubChem CID 55057146) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
PubChem CID55057146
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCc1cccc(C)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-10(11(16)17)15-12(18)13-7-9-6-4-5-8(2)14-9/h4-6,10H,3,7H2,1-2H3,(H,16,17)(H2,13,15,18)
InChIKeyLEQKDVPLDHLTNY-UHFFFAOYSA-N
XLogP1.05
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 ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]hexanoic acid
CID 62308244
(2R)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 107827478
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
(2S)-4-amino-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63719224
(2S)-4-methoxy-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 63304824
(2S,3S)-3-methyl-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanoic acid
CID 62306858
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(6-methyl-2-pyridinyl)methyl]urea
CID 99635583
2-[(6-methyl-2-pyridinyl)methylamino]-2-oxoacetic acid
CID 62306859
(2S)-2-amino-N-[(6-methyl-2-pyridinyl)methyl]butanamide
CID 79022904
1-[(6-methyl-2-pyridinyl)methyl]-3-(4-phenylphenyl)urea
CID 87008945
1-ethyl-3-[[6-[(ethylcarbamoylamino)methyl]-2-pyridinyl]methyl]urea
CID 125499687
(2R)-2-[(4-ethylphenyl)methylcarbamoylamino]butanoic acid
CID 106900448

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid (CID 55057146) is 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid is CCC(NC(=O)NCc1cccc(C)n1)C(=O)O.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
The InChIKey is LEQKDVPLDHLTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-10(11(16)17)15-12(18)13-7-9-6-4-5-8(2)14-9/h4-6,10H,3,7H2,1-2H3,(H,16,17)(H2,13,15,18).
What are the key properties of 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid?
2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 55057146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).