2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid

C12H17N3O3 — CID 65226726

IUPAC2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)c1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-9(11(16)17)7-14-12(18)15(2)10-5-4-6-13-8-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySPEUKUKVOYCEDF-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.34
Rot. Bonds5

About 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid

2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 65226726) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
PubChem CID65226726
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)N(C)c1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-9(11(16)17)7-14-12(18)15(2)10-5-4-6-13-8-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,18)(H,16,17)
InChIKeySPEUKUKVOYCEDF-UHFFFAOYSA-N
XLogP1.34
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[methyl(phenyl)carbamoyl]amino]methyl]butanoic acid
CID 65218183
2-[[[(4-fluorophenyl)-methylcarbamoyl]amino]methyl]butanoic acid
CID 65221688
2-[(pyridin-3-ylmethylcarbamoylamino)methyl]butanoic acid
CID 65218846
2-[(3-pyridin-3-ylprop-2-enoylamino)methyl]butanoic acid
CID 77061172
5-methoxy-2-[[methyl(pyridin-3-yl)carbamoyl]amino]pentanoic acid
CID 81082348
[2-[methyl(pyridin-3-yl)amino]-2-oxoethyl]carbamic acid
CID 174507293
2-[2-[[methyl(pyridin-3-yl)carbamoyl]amino]ethoxy]acetic acid
CID 79464321
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
2-[(pyridin-3-ylcarbamoylamino)methyl]pentanoic acid
CID 65218136
2-[[[3-(dimethylamino)benzoyl]amino]methyl]butanoic acid
CID 65217823
1-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436939
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381341

Frequently Asked Questions

What is the IUPAC name of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid (CID 65226726) is 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid is CCC(CNC(=O)N(C)c1cccnc1)C(=O)O.
What is the InChIKey of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is SPEUKUKVOYCEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9(11(16)17)7-14-12(18)15(2)10-5-4-6-13-8-10/h4-6,8-9H,3,7H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid?
2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[methyl(pyridin-3-yl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65226726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).