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

C14H21N3O3 — CID 65223176

IUPAC3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N(C)Cc1ccccn1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-10(2)12(13(18)19)8-16-14(20)17(3)9-11-6-4-5-7-15-11/h4-7,10,12H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYXWYFZLWHMNRBB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.58
Rot. Bonds6

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

3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid (PubChem CID 65223176) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
PubChem CID65223176
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)N(C)Cc1ccccn1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-10(2)12(13(18)19)8-16-14(20)17(3)9-11-6-4-5-7-15-11/h4-7,10,12H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyYXWYFZLWHMNRBB-UHFFFAOYSA-N
XLogP1.58
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55105026
4-methyl-5-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoic acid
CID 82688959
(2S)-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 78967862
1-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)-1-(pyridin-2-ylmethyl)urea
CID 86841958
2-ethyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 115430878
3-methyl-2-[methyl(pyridin-2-ylmethyl)carbamoyl]butanoic acid
CID 115186252
3-methyl-2-[(2-pyridin-2-ylethylsulfonylamino)methyl]butanoic acid
CID 65220958
2-chloro-N-methyl-2-phenyl-N-(pyridin-2-ylmethyl)acetamide
CID 43565135
3-methyl-2-[[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65226677
2-hydroxy-N,2-dimethyl-N-(pyridin-2-ylmethyl)propanamide
CID 104936654
3-(2,6-diethylphenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47489186
3-(4-iodophenyl)-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 47393550

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid (CID 65223176) is 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid is CC(C)C(CNC(=O)N(C)Cc1ccccn1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
The InChIKey is YXWYFZLWHMNRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(2)12(13(18)19)8-16-14(20)17(3)9-11-6-4-5-7-15-11/h4-7,10,12H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid?
3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65223176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).