3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid

C11H17N3O4 — CID 112636213

IUPAC3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
SMILESCOCC(Nc1nccc(OC(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-7(2)18-9-4-5-12-11(14-9)13-8(6-17-3)10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyJCUSQFXTAMGSTA-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.78
Rot. Bonds7

About 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid

3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid (PubChem CID 112636213) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
PubChem CID112636213
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
SMILESCOCC(Nc1nccc(OC(C)C)n1)C(=O)O
InChIInChI=1S/C11H17N3O4/c1-7(2)18-9-4-5-12-11(14-9)13-8(6-17-3)10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H,12,13,14)
InChIKeyJCUSQFXTAMGSTA-UHFFFAOYSA-N
XLogP0.78
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112635985
2-methyl-3-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid
CID 112636067
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112636247
4-methyl-2-[(4-propoxypyrimidin-2-yl)amino]pentanoic acid
CID 112636043
N-(2-methoxyethyl)-4-propan-2-yloxypyrimidin-2-amine
CID 112636373
3-[(4-propan-2-yloxypyrimidin-2-yl)amino]butan-1-ol
CID 112638478
N-(1-chloropropan-2-yl)-4-propan-2-yloxypyrimidin-2-amine
CID 112639274
N-ethyl-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]acetamide
CID 112636787
2-methyl-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanamide
CID 112637058
3-methoxy-2-[(5-methylpyrimidin-2-yl)amino]propanoic acid
CID 81078067
3-methoxy-2-[(2-methoxycarbonyl-4-pyridinyl)amino]propanoic acid
CID 81077972
6-[(4-propan-2-yloxypyrimidin-2-yl)amino]hexanoic acid
CID 112635945

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The IUPAC name of 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid (CID 112636213) is 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid is COCC(Nc1nccc(OC(C)C)n1)C(=O)O.
What is the InChIKey of 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
The InChIKey is JCUSQFXTAMGSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(2)18-9-4-5-12-11(14-9)13-8(6-17-3)10(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)(H,12,13,14).
What are the key properties of 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid?
3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(4-propan-2-yloxypyrimidin-2-yl)amino]propanoic acid is sourced from PubChem (CID 112636213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).