2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid

C12H17N3O3 — CID 65218846

IUPAC2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-10(11(16)17)8-15-12(18)14-7-9-4-3-5-13-6-9/h3-6,10H,2,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWBJRTRGBPGNIBM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.99
Rot. Bonds6

About 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid

2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid (PubChem CID 65218846) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
PubChem CID65218846
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CNC(=O)NCc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-10(11(16)17)8-15-12(18)14-7-9-4-3-5-13-6-9/h3-6,10H,2,7-8H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyWBJRTRGBPGNIBM-UHFFFAOYSA-N
XLogP0.99
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-phenoxybutyl]-3-(pyridin-3-ylmethyl)urea
CID 95337146
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2-[(pyridazin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 106897275
2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]butanoic acid
CID 65218757
1-(2-anilino-3-methylbutyl)-3-(pyridin-3-ylmethyl)urea
CID 86998985
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
CID 65226726
3-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61200194
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
2-amino-N-(pyridin-3-ylmethyl)butanamide
CID 43649510
1-[(1R)-1-phenylethyl]-3-(pyridin-3-ylmethyl)urea
CID 9115545

Frequently Asked Questions

What is the IUPAC name of 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid (CID 65218846) is 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid is CCC(CNC(=O)NCc1cccnc1)C(=O)O.
What is the InChIKey of 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is WBJRTRGBPGNIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-10(11(16)17)8-15-12(18)14-7-9-4-3-5-13-6-9/h3-6,10H,2,7-8H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid?
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 65218846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).