1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid

C14H25N3O4 — CID 103112488

IUPAC1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid
SMILESCCN(C)C(=O)C(C)NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H25N3O4/c1-4-16(3)12(18)10(2)15-14(21)17-9-7-5-6-8-11(17)13(19)20/h10-11H,4-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyBQQAWLFLTOHNEC-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.89
Rot. Bonds4

About 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid

1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid (PubChem CID 103112488) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid
PubChem CID103112488
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid
SMILESCCN(C)C(=O)C(C)NC(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C14H25N3O4/c1-4-16(3)12(18)10(2)15-14(21)17-9-7-5-6-8-11(17)13(19)20/h10-11H,4-9H2,1-3H3,(H,15,21)(H,19,20)
InChIKeyBQQAWLFLTOHNEC-UHFFFAOYSA-N
XLogP0.89
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]azepane-2-carboxylic acid
CID 64564093
1-(2-methylpentan-3-ylcarbamoyl)piperidine-2-carboxylic acid
CID 54954740
1-(1-cyclohexylethylcarbamoyl)azepane-2-carboxylic acid
CID 64563711
(2S)-1-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 54960242
1-[2-[(2-cyclohexylacetyl)amino]propanoyl]piperidine-2-carboxylic acid
CID 119175764
(2S)-1-(4-methylpentan-2-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61197461
1-[cyclopentylmethyl(methyl)carbamoyl]azepane-2-carboxylic acid
CID 64564499
1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]azepane-2-carboxylic acid
CID 64564676
(2S)-1-(pentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61187396
(2S)-1-(ethylcarbamoyl)piperidine-2-carboxylic acid
CID 66264798
(2S)-1-(2-methylpentan-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 54954942
1-[1-hydroxypropan-2-yl(methyl)carbamoyl]azocane-2-carboxylic acid
CID 114239873

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid (CID 103112488) is 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid is CCN(C)C(=O)C(C)NC(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid?
The InChIKey is BQQAWLFLTOHNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-4-16(3)12(18)10(2)15-14(21)17-9-7-5-6-8-11(17)13(19)20/h10-11H,4-9H2,1-3H3,(H,15,21)(H,19,20).
What are the key properties of 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid?
1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoyl]azepane-2-carboxylic acid is sourced from PubChem (CID 103112488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).