2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid

C15H28N2O3 — CID 104691013

IUPAC2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)(CC)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-12-9-7-6-8-10-17(12)14(20)16-11-15(3,5-2)13(18)19/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQMVYDRSFRBORBP-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.85
Rot. Bonds5

About 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid

2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid (PubChem CID 104691013) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
PubChem CID104691013
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Name2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC1CCCCCN1C(=O)NCC(C)(CC)C(=O)O
InChIInChI=1S/C15H28N2O3/c1-4-12-9-7-6-8-10-17(12)14(20)16-11-15(3,5-2)13(18)19/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyQMVYDRSFRBORBP-UHFFFAOYSA-N
XLogP2.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-ethylazepane-1-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 113441841
2-[(2-ethylazepane-1-carbonyl)amino]-2-methylbutanoic acid
CID 113441850
2-[(2-ethylpiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 61267134
4-[(2-ethylazepane-1-carbonyl)amino]butanoic acid
CID 104690969
3-[(2-ethylpiperidine-1-carbonyl)amino]propanoic acid
CID 61194702
2-ethylazepane-1-carbohydrazide
CID 104691127
2-[(2-ethylpiperidine-1-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801729
2-ethyl-N-(methoxymethyl)piperidine-1-carboxamide
CID 108893599
N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 2930684
N-cyclohexyl-2-ethylazepane-1-carboxamide
CID 113240213
(2R)-N-cyclohexyl-2-ethylpiperidine-1-carboxamide
CID 896060
4-[(2-ethylazepane-1-carbonyl)amino]-3-methylbutanoic acid
CID 113441843

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid (CID 104691013) is 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid is CCC1CCCCCN1C(=O)NCC(C)(CC)C(=O)O.
What is the InChIKey of 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is QMVYDRSFRBORBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-4-12-9-7-6-8-10-17(12)14(20)16-11-15(3,5-2)13(18)19/h12H,4-11H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid?
2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid has a molecular weight of 284.40 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylazepane-1-carbonyl)amino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 104691013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).