3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid

C14H24N2O4 — CID 60830738

IUPAC3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C14H24N2O4/c1-11(2)16(9-7-14(19)20)13(18)10-15-8-5-3-4-6-12(15)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyQQMKXFFZOQDLML-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.10
Rot. Bonds6

About 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid

3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid (PubChem CID 60830738) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid
PubChem CID60830738
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)CN1CCCCCC1=O
InChIInChI=1S/C14H24N2O4/c1-11(2)16(9-7-14(19)20)13(18)10-15-8-5-3-4-6-12(15)17/h11H,3-10H2,1-2H3,(H,19,20)
InChIKeyQQMKXFFZOQDLML-UHFFFAOYSA-N
XLogP1.10
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-5-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanoic acid
CID 82009294
N-methyl-N-[(2R,3S)-3-methylsulfonylbutan-2-yl]-2-(2-oxoazocan-1-yl)acetamide
CID 124733964
2-[cyclopropyl-[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119194934
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
CID 61151877
N-(1-aminopropan-2-yl)-N-methyl-2-(2-oxoazepan-1-yl)acetamide;hydrochloride
CID 119582890
N-cyclohexyl-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 51075621
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
2-[[2-(2-oxoazepan-1-yl)acetyl]-prop-2-ynylamino]acetic acid
CID 79277908
2-methyl-3-[methyl-[2-(2-oxopyrrolidin-1-yl)acetyl]amino]propanoic acid
CID 55007881
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
3-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 79006816

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid (CID 60830738) is 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)CN1CCCCCC1=O.
What is the InChIKey of 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
The InChIKey is QQMKXFFZOQDLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c1-11(2)16(9-7-14(19)20)13(18)10-15-8-5-3-4-6-12(15)17/h11H,3-10H2,1-2H3,(H,19,20).
What are the key properties of 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid?
3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-oxoazepan-1-yl)acetyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60830738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).