3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid

C15H26N4O4 — CID 134562797

IUPAC3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC
InChIInChI=1S/C15H26N4O4/c1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t10-/m0/s1
InChIKeyQSVDKDJMSWFKTR-JTQLQIEISA-N
MW326.40 g/mol
LogP1.44
Rot. Bonds11

About 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid

3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid (PubChem CID 134562797) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid
PubChem CID134562797
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid
SMILESCCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC
InChIInChI=1S/C15H26N4O4/c1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t10-/m0/s1
InChIKeyQSVDKDJMSWFKTR-JTQLQIEISA-N
XLogP1.44
TPSA130.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid?
The IUPAC name of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid (CID 134562797) is 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid is CCCC[C@@H](CCO)Nc1nc(N)nc(CCC(=O)O)c1OC.
What is the InChIKey of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid?
The InChIKey is QSVDKDJMSWFKTR-JTQLQIEISA-N. The full InChI is InChI=1S/C15H26N4O4/c1-3-4-5-10(8-9-20)17-14-13(23-2)11(6-7-12(21)22)18-15(16)19-14/h10,20H,3-9H2,1-2H3,(H,21,22)(H3,16,17,18,19)/t10-/m0/s1.
What are the key properties of 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid?
3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 1.44, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[[(3S)-1-hydroxyheptan-3-yl]amino]-5-methoxypyrimidin-4-yl]propanoic acid is sourced from PubChem (CID 134562797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).