2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid

C12H20N2O4 — CID 64581697

IUPAC2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
SMILESCC(=O)NC(CN1CCCCCCC1=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-9(15)13-10(12(17)18)8-14-7-5-3-2-4-6-11(14)16/h10H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyJLXGAHRWDYYWJN-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.37
Rot. Bonds4

About 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid

2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid (PubChem CID 64581697) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
PubChem CID64581697
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
SMILESCC(=O)NC(CN1CCCCCCC1=O)C(=O)O
InChIInChI=1S/C12H20N2O4/c1-9(15)13-10(12(17)18)8-14-7-5-3-2-4-6-11(14)16/h10H,2-8H2,1H3,(H,13,15)(H,17,18)
InChIKeyJLXGAHRWDYYWJN-UHFFFAOYSA-N
XLogP0.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-acetamido-3-(2-oxopyrrolidin-1-yl)propanoic acid
CID 64582491
3-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 79006816
2-acetamido-3-(3-oxomorpholin-4-yl)propanoic acid
CID 79469214
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid
CID 119223622
(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
CID 61151877
2-methyl-3-(2-oxoazocan-1-yl)propanethioamide
CID 43175041
1-[(2R)-2-hydroxypropyl]azocan-2-one
CID 103935311
(2S)-2-[[2-(2-oxoazocan-1-yl)acetyl]amino]hexanoic acid
CID 120614914
2-acetamido-3-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)propanoic acid
CID 79926747
2-methyl-4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842030
3-methyl-2-[(2-oxopyrrolidin-1-yl)methyl]butanoic acid
CID 65220431
1-[2-hydroxy-3-(methylamino)propyl]azocan-2-one
CID 43187981

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid (CID 64581697) is 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid is CC(=O)NC(CN1CCCCCCC1=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid?
The InChIKey is JLXGAHRWDYYWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-9(15)13-10(12(17)18)8-14-7-5-3-2-4-6-11(14)16/h10H,2-8H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid?
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid is sourced from PubChem (CID 64581697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).