2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid

C12H22N2O5 — CID 155893559

IUPAC2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCOCC(N)(CC(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-11(2,3)19-10(17)14-4-5-18-8-12(13,7-14)6-9(15)16/h4-8,13H2,1-3H3,(H,15,16)
InChIKeyZCTPKKGTQIPYIS-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.43
Rot. Bonds2

About 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid

2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid (PubChem CID 155893559) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
PubChem CID155893559
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCOCC(N)(CC(=O)O)C1
InChIInChI=1S/C12H22N2O5/c1-11(2,3)19-10(17)14-4-5-18-8-12(13,7-14)6-9(15)16/h4-8,13H2,1-3H3,(H,15,16)
InChIKeyZCTPKKGTQIPYIS-UHFFFAOYSA-N
XLogP0.43
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepane-6-carboxylic acid
CID 155895331
tert-butyl (6S)-6-hydroxy-6-methyl-1,4-oxazepane-4-carboxylate
CID 125117343
tert-butyl 6-(2-hydroxypropan-2-yl)-6-methyl-1,4-oxazepane-4-carboxylate
CID 157175899
2-[(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-2-(trifluoromethyl)morpholin-2-yl]acetic acid
CID 129451522
tert-butyl (3S)-3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 96892899
tert-butyl 3-amino-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82662965
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl 2-(2-ethoxy-2-oxoethyl)-2-methyl-5-oxa-8-azaspiro[3.5]nonane-8-carboxylate
CID 177330033
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-amino-3-(2-oxopropyl)piperidine-1-carboxylate
CID 115047871
2-[3-aminooxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 165448168
tert-butyl 2-oxo-9-oxa-1,6-diazaspiro[3.6]decane-6-carboxylate
CID 167468562

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid?
The IUPAC name of 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid (CID 155893559) is 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid.
What is the SMILES notation for 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid?
The canonical SMILES for 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid is CC(C)(C)OC(=O)N1CCOCC(N)(CC(=O)O)C1.
What is the InChIKey of 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid?
The InChIKey is ZCTPKKGTQIPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-11(2,3)19-10(17)14-4-5-18-8-12(13,7-14)6-9(15)16/h4-8,13H2,1-3H3,(H,15,16).
What are the key properties of 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid?
2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 0.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-oxazepan-6-yl]acetic acid is sourced from PubChem (CID 155893559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).