2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid

C13H22N2O4 — CID 119223622

IUPAC2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN1CCCCCCC1=O)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-10(13(18)19)14-11(16)9-15-8-6-4-3-5-7-12(15)17/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyUVMGRKJQJNRVSI-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.76
Rot. Bonds5

About 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid

2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid (PubChem CID 119223622) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid
PubChem CID119223622
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CN1CCCCCCC1=O)C(=O)O
InChIInChI=1S/C13H22N2O4/c1-2-10(13(18)19)14-11(16)9-15-8-6-4-3-5-7-12(15)17/h10H,2-9H2,1H3,(H,14,16)(H,18,19)
InChIKeyUVMGRKJQJNRVSI-UHFFFAOYSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-oxoazocan-1-yl)acetyl]amino]hexanoic acid
CID 120614914
(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
CID 61151877
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
(2S)-3-methyl-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]pentanoic acid
CID 61172549
N-(2-ethyl-1-phenylbutyl)-2-(2-oxoazocan-1-yl)acetamide
CID 55763443
2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]butanoic acid
CID 43469224
2-acetamido-3-(2-oxoazocan-1-yl)propanoic acid
CID 64581697
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(2-oxoazocan-1-yl)acetamide
CID 136577101
N-[(2R)-1-hydroxypropan-2-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 79027708
N-[1-(3-chlorophenyl)ethyl]-2-(2-oxoazepan-1-yl)acetamide
CID 47005488
N-(1-aminohexan-2-yl)-2-(2-oxopiperidin-1-yl)acetamide;hydrochloride
CID 119667628

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid (CID 119223622) is 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid is CCC(NC(=O)CN1CCCCCCC1=O)C(=O)O.
What is the InChIKey of 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid?
The InChIKey is UVMGRKJQJNRVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-10(13(18)19)14-11(16)9-15-8-6-4-3-5-7-12(15)17/h10H,2-9H2,1H3,(H,14,16)(H,18,19).
What are the key properties of 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid?
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-oxoazocan-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 119223622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).