2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid

C12H22N2O4 — CID 62967290

IUPAC2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N1CCCOCC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-14(12(2,3)10(15)16)11(17)13-6-5-8-18-9-7-13/h4-9H2,1-3H3,(H,15,16)
InChIKeySSLQWQGUEBGCAR-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.01
Rot. Bonds3

About 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid

2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 62967290) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid
PubChem CID62967290
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid
SMILESCCN(C(=O)N1CCCOCC1)C(C)(C)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-4-14(12(2,3)10(15)16)11(17)13-6-5-8-18-9-7-13/h4-9H2,1-3H3,(H,15,16)
InChIKeySSLQWQGUEBGCAR-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4,4-dimethylpiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 62930846
2-[ethyl-(3-methylmorpholine-4-carbonyl)amino]-2-methylpropanoic acid
CID 62820763
2-[ethyl-(4-methoxypiperidine-1-carbonyl)amino]-2-methylpropanoic acid
CID 62820761
2-[1,4-oxazepane-4-carbonyl(propyl)amino]acetic acid
CID 62967639
2-[ethyl-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]-2-methylpropanoic acid
CID 114490393
3,3-dimethyl-1-(1,4-oxazepan-4-yl)butan-1-one
CID 58395315
2-[(2,6-dimethylpiperidine-1-carbonyl)-ethylamino]-2-methylpropanoic acid
CID 55123412
ethyl 1,4-oxazepane-4-carboxylate
CID 62066456
3-chloro-2,2-dimethyl-1-(1,4-oxazepan-4-yl)propan-1-one
CID 63663845
4-ethyl-1-(1,4-oxazepane-4-carbonyl)piperidine-4-carboxylic acid
CID 63127462
1-[4-(1,4-oxazepane-4-carbonyl)piperazin-1-yl]ethanone
CID 154703363
2-methyl-2-(1,4-oxazepane-4-carbonyl)butanenitrile
CID 114291464

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid (CID 62967290) is 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid is CCN(C(=O)N1CCCOCC1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is SSLQWQGUEBGCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-4-14(12(2,3)10(15)16)11(17)13-6-5-8-18-9-7-13/h4-9H2,1-3H3,(H,15,16).
What are the key properties of 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid?
2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 258.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1,4-oxazepane-4-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 62967290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).