2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid

C16H26N2O5 — CID 138028605

IUPAC2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)CCC2CCOCC2)C1=O
InChIInChI=1S/C16H26N2O5/c19-14(5-4-12-6-9-23-10-7-12)17-13-3-1-2-8-18(16(13)22)11-15(20)21/h12-13H,1-11H2,(H,17,19)(H,20,21)
InChIKeyCNBBNIBFNUBBHD-UHFFFAOYSA-N
MW326.39 g/mol
LogP0.78
Rot. Bonds6

About 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid

2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 138028605) has the molecular formula C16H26N2O5 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
PubChem CID138028605
Molecular FormulaC16H26N2O5
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCCC(NC(=O)CCC2CCOCC2)C1=O
InChIInChI=1S/C16H26N2O5/c19-14(5-4-12-6-9-23-10-7-12)17-13-3-1-2-8-18(16(13)22)11-15(20)21/h12-13H,1-11H2,(H,17,19)(H,20,21)
InChIKeyCNBBNIBFNUBBHD-UHFFFAOYSA-N
XLogP0.78
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
CID 22945879
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[3-[3-(1-benzofuran-2-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 154867068
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
CID 154867067
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[3-[[2-(5-chloro-2-pyridinyl)acetyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 154843947
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
3-[1-(oxan-4-ylmethylcarbamoyl)piperidin-2-yl]propanoic acid
CID 63705736

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid (CID 138028605) is 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid is O=C(O)CN1CCCCC(NC(=O)CCC2CCOCC2)C1=O.
What is the InChIKey of 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is CNBBNIBFNUBBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5/c19-14(5-4-12-6-9-23-10-7-12)17-13-3-1-2-8-18(16(13)22)11-15(20)21/h12-13H,1-11H2,(H,17,19)(H,20,21).
What are the key properties of 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid?
2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 326.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 138028605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).