3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid

C18H27N3O4 — CID 39151040

IUPAC3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)n1cc(N2CCCCCC2)ccc1=O
InChIInChI=1S/C18H27N3O4/c1-18(2,17(25)19-10-9-16(23)24)21-13-14(7-8-15(21)22)20-11-5-3-4-6-12-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25)(H,23,24)
InChIKeySBGJOQXWMPCKBQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP1.55
Rot. Bonds6

About 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid

3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid (PubChem CID 39151040) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid
PubChem CID39151040
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid
SMILESCC(C)(C(=O)NCCC(=O)O)n1cc(N2CCCCCC2)ccc1=O
InChIInChI=1S/C18H27N3O4/c1-18(2,17(25)19-10-9-16(23)24)21-13-14(7-8-15(21)22)20-11-5-3-4-6-12-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25)(H,23,24)
InChIKeySBGJOQXWMPCKBQ-UHFFFAOYSA-N
XLogP1.55
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid (CID 39151040) is 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid is CC(C)(C(=O)NCCC(=O)O)n1cc(N2CCCCCC2)ccc1=O.
What is the InChIKey of 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is SBGJOQXWMPCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-18(2,17(25)19-10-9-16(23)24)21-13-14(7-8-15(21)22)20-11-5-3-4-6-12-20/h7-8,13H,3-6,9-12H2,1-2H3,(H,19,25)(H,23,24).
What are the key properties of 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid?
3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 39151040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).