2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

C18H31N3O4 — CID 122026568

IUPAC2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCOCC(C3CCC3)C2)C1
InChIInChI=1S/C18H31N3O4/c1-2-20(11-17(22)23)16-8-15(9-16)19-18(24)21-6-7-25-12-14(10-21)13-4-3-5-13/h13-16H,2-12H2,1H3,(H,19,24)(H,22,23)
InChIKeyIQCVCCJBCWRENI-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.38
Rot. Bonds6

About 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 122026568) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
PubChem CID122026568
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)N2CCOCC(C3CCC3)C2)C1
InChIInChI=1S/C18H31N3O4/c1-2-20(11-17(22)23)16-8-15(9-16)19-18(24)21-6-7-25-12-14(10-21)13-4-3-5-13/h13-16H,2-12H2,1H3,(H,19,24)(H,22,23)
InChIKeyIQCVCCJBCWRENI-UHFFFAOYSA-N
XLogP1.38
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid with MolForge

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Related Compounds

2-[[3-[(3-cyclopropylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025748
2-[ethyl-[3-[[3-(1-methylpiperidin-4-yl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025782
2-[ethyl-[3-[(2-methylmorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025885
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[[3-(oxolan-2-yl)morpholine-4-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025877
2-[ethyl-[3-[(3-propylpiperidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026226
2-[ethyl-[3-(6-oxa-9-azaspiro[4.5]decane-9-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026192
2-[ethyl-[3-[[3-(trifluoromethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122025951
2-[ethyl-[3-[[3-(methylsulfanylmethyl)piperidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026546
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751
2-[ethyl-[3-[[3-(2-methylpropoxy)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026215
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid (CID 122026568) is 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)N2CCOCC(C3CCC3)C2)C1.
What is the InChIKey of 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is IQCVCCJBCWRENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-2-20(11-17(22)23)16-8-15(9-16)19-18(24)21-6-7-25-12-14(10-21)13-4-3-5-13/h13-16H,2-12H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 353.46 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-cyclobutyl-1,4-oxazepane-4-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 122026568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).