1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid

C13H23N3O4 — CID 64564676

IUPAC1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
SMILESCC(C)NC(=O)CNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(2)15-11(17)8-14-13(20)16-7-5-3-4-6-10(16)12(18)19/h9-10H,3-8H2,1-2H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyMVMVQQWZNZDPIA-UHFFFAOYSA-N
MW285.34 g/mol
LogP0.55
Rot. Bonds4

About 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid

1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid (PubChem CID 64564676) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
PubChem CID64564676
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
SMILESCC(C)NC(=O)CNC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(2)15-11(17)8-14-13(20)16-7-5-3-4-6-10(16)12(18)19/h9-10H,3-8H2,1-2H3,(H,14,20)(H,15,17)(H,18,19)
InChIKeyMVMVQQWZNZDPIA-UHFFFAOYSA-N
XLogP0.55
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-2-carboxylic acid
CID 114430208
(2R)-1-[[2-(ethylamino)-2-oxoethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 55151526
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
1-[(2-ethoxy-2-oxoethyl)carbamoyl]azepane-2-carboxylic acid
CID 64563112
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
(3R)-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 81120213
1-(2-propan-2-yloxyethylcarbamoyl)azepane-2-carboxylic acid
CID 113450642
1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
CID 64563711
4-hydroxy-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61200998
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740
1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64564093
(2S)-1-(3-methylbutylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28510076

Frequently Asked Questions

What is the IUPAC name of 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid (CID 64564676) is 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid is CC(C)NC(=O)CNC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid?
The InChIKey is MVMVQQWZNZDPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(2)15-11(17)8-14-13(20)16-7-5-3-4-6-10(16)12(18)19/h9-10H,3-8H2,1-2H3,(H,14,20)(H,15,17)(H,18,19).
What are the key properties of 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid?
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64564676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).