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

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

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Related Compounds

5-(azepan-1-yl)-1-(2-methyl-1-oxo-1-piperazin-1-ylpropan-2-yl)pyridin-2-one
CID 39147845
4-[5-(azepan-1-yl)-2-oxo-1-pyridinyl]butanoic acid
CID 39151147
3-[(2-piperidin-1-ylsulfonylbenzoyl)amino]propanoic acid
CID 119177170
3-acetamido-N-[4-(azepan-1-yl)phenyl]propanamide
CID 17462050
3-[[4-(azepan-1-yl)benzoyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 167938791
N-[4-(azepan-1-yl)phenyl]-3-chloro-2,2-dimethylpropanamide
CID 63679380
3-(N-acetyl-4-pyrrolidin-1-ylanilino)propanoic acid
CID 82320452
N-(4,4-dimethylpentyl)-4-pyrrolidin-1-ylbenzamide
CID 110617789
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
N-(4-piperidin-1-ylphenyl)-3-(4-pyrrolidin-1-ylanilino)propanamide
CID 109041781
trans-(1S,2S)-2-methyl-N-[3-oxo-3-[(4-piperidin-1-ylphenyl)methylamino]propyl]cyclopropane-1-carboxamide
CID 95335504
2,2-dimethyl-N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]propanamide
CID 33164009

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).