4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid

C16H26N2O3 — CID 60833618

IUPAC4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1c(C)cnc(CN(CCCC(=O)O)C(C)C)c1C
InChIInChI=1S/C16H26N2O3/c1-11(2)18(8-6-7-15(19)20)10-14-13(4)16(21-5)12(3)9-17-14/h9,11H,6-8,10H2,1-5H3,(H,19,20)
InChIKeyUSYVHSCJLLNDEN-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.78
Rot. Bonds8

About 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid

4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid (PubChem CID 60833618) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid
PubChem CID60833618
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid
SMILESCOc1c(C)cnc(CN(CCCC(=O)O)C(C)C)c1C
InChIInChI=1S/C16H26N2O3/c1-11(2)18(8-6-7-15(19)20)10-14-13(4)16(21-5)12(3)9-17-14/h9,11H,6-8,10H2,1-5H3,(H,19,20)
InChIKeyUSYVHSCJLLNDEN-UHFFFAOYSA-N
XLogP2.78
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-(2-methylpropyl)amino]acetic acid
CID 63065383
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]butanoic acid
CID 43473380
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007839
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 105353626
(2R)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,2-dimethylpentanamide
CID 95316113
(4-fluorophenyl)-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]carbamic acid
CID 138557800
(2S)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-N,2-dimethylpentanamide
CID 95316114
1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]ethylamino]ethanol
CID 102583756
4-[(2-methyl-1,3-thiazol-4-yl)methyl-propan-2-ylamino]butanoic acid
CID 54925898
N'-hydroxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-methylamino]propanimidamide
CID 76928126
4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3,5-dimethyl-2-[[propan-2-yl(propyl)amino]methyl]pyridin-4-amine
CID 103182015

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid (CID 60833618) is 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid is COc1c(C)cnc(CN(CCCC(=O)O)C(C)C)c1C.
What is the InChIKey of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid?
The InChIKey is USYVHSCJLLNDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-11(2)18(8-6-7-15(19)20)10-14-13(4)16(21-5)12(3)9-17-14/h9,11H,6-8,10H2,1-5H3,(H,19,20).
What are the key properties of 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid?
4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid has a molecular weight of 294.40 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60833618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).