[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate

C14H23N3O5 — CID 42900132

IUPAC[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESCC(C)C(OC(=O)CN1CCCCCC1=O)C(=O)NC(N)=O
InChIInChI=1S/C14H23N3O5/c1-9(2)12(13(20)16-14(15)21)22-11(19)8-17-7-5-3-4-6-10(17)18/h9,12H,3-8H2,1-2H3,(H3,15,16,20,21)
InChIKeyOJQVXGKIWIMQDG-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.15
Rot. Bonds5

About [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate (PubChem CID 42900132) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate.

Molecular Properties

Compound Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate
PubChem CID42900132
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate
SMILESCC(C)C(OC(=O)CN1CCCCCC1=O)C(=O)NC(N)=O
InChIInChI=1S/C14H23N3O5/c1-9(2)12(13(20)16-14(15)21)22-11(19)8-17-7-5-3-4-6-10(17)18/h9,12H,3-8H2,1-2H3,(H3,15,16,20,21)
InChIKeyOJQVXGKIWIMQDG-UHFFFAOYSA-N
XLogP0.15
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11923718
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572829
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078
[(2S)-1-(2,6-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572874
[(2R)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573206
3-[2-(2-oxoazepan-1-yl)acetyl]oxypropyl 2-(2-oxoazepan-1-yl)acetate
CID 55401507
(1-oxo-1-phenylpropan-2-yl) 2-(2-oxoazepan-1-yl)acetate
CID 55311890
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8572864
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727697
2-(2-oxopiperidin-1-yl)-N-propan-2-ylacetamide
CID 110689762
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 7727264
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxo-5-phenyl-1,3,4-oxadiazol-3-yl)acetate
CID 7721630

Frequently Asked Questions

What is the IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The IUPAC name of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate (CID 42900132) is [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate.
What is the SMILES notation for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The canonical SMILES for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate is CC(C)C(OC(=O)CN1CCCCCC1=O)C(=O)NC(N)=O.
What is the InChIKey of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
The InChIKey is OJQVXGKIWIMQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-9(2)12(13(20)16-14(15)21)22-11(19)8-17-7-5-3-4-6-10(17)18/h9,12H,3-8H2,1-2H3,(H3,15,16,20,21).
What are the key properties of [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate?
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate has a molecular weight of 313.35 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(2-oxoazepan-1-yl)acetate is sourced from PubChem (CID 42900132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).