2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid

C11H19N3O4 — CID 22945879

IUPAC2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16)
InChIKeyOIAQVSRJAWQIKO-UHFFFAOYSA-N
MW257.29 g/mol
LogP-0.28
Rot. Bonds3

About 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid

2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid (PubChem CID 22945879) has the molecular formula C11H19N3O4 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
PubChem CID22945879
Molecular FormulaC11H19N3O4
Molecular Weight257.29 g/mol
Exact Mass257.14
IUPAC Name2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid
SMILESCN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O
InChIInChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16)
InChIKeyOIAQVSRJAWQIKO-UHFFFAOYSA-N
XLogP-0.28
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-(methylamino)-2-oxoazepan-1-yl]acetic acid
CID 66806132
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
2-[3-[(4,4-difluorocyclohexanecarbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138028587
2-[(3S)-2-oxo-3-(pent-4-enoylamino)azepan-1-yl]acetic acid
CID 149368310
2-[3-[[1-(fluoromethyl)cyclobutanecarbonyl]amino]-2-oxoazepan-1-yl]acetic acid
CID 138028588
2-[3-[(3,5-dimethylthiophene-2-carbonyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 155954311
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043
2-[3-[3-(oxan-4-yl)propanoylamino]-2-oxoazepan-1-yl]acetic acid
CID 138028605
2-[3-(2,3-dihydro-1-benzofuran-3-carbonylamino)-2-oxoazepan-1-yl]acetic acid
CID 138028609
2-[(3R)-3-[(4-methylphenyl)methoxycarbonylamino]-2-oxopiperidin-1-yl]acetic acid
CID 142159179
2-[2-oxo-3-[[2-(1,3-thiazol-4-yl)acetyl]amino]azepan-1-yl]acetic acid
CID 154867067
2-(3-amino-2-oxoazonan-1-yl)acetic acid
CID 23322748

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid (CID 22945879) is 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid is CN(C)C(=O)NC1CCCCN(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
The InChIKey is OIAQVSRJAWQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4/c1-13(2)11(18)12-8-5-3-4-6-14(10(8)17)7-9(15)16/h8H,3-7H2,1-2H3,(H,12,18)(H,15,16).
What are the key properties of 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid?
2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid has a molecular weight of 257.29 g/mol, XLogP of -0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylcarbamoylamino)-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 22945879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).