2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid

C17H31N3O3 — CID 128996384

IUPAC2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)C(C)N2CCCCCC2)C1
InChIInChI=1S/C17H31N3O3/c1-3-19(12-16(21)22)15-10-14(11-15)18-17(23)13(2)20-8-6-4-5-7-9-20/h13-15H,3-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyBYOYBFXMJHZKFT-UHFFFAOYSA-N
MW325.45 g/mol
LogP1.30
Rot. Bonds7

About 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid

2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid (PubChem CID 128996384) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid
PubChem CID128996384
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)C(C)N2CCCCCC2)C1
InChIInChI=1S/C17H31N3O3/c1-3-19(12-16(21)22)15-10-14(11-15)18-17(23)13(2)20-8-6-4-5-7-9-20/h13-15H,3-12H2,1-2H3,(H,18,23)(H,21,22)
InChIKeyBYOYBFXMJHZKFT-UHFFFAOYSA-N
XLogP1.30
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025331
2-[ethyl-[3-[(3-propan-2-ylcyclohexyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122000847
2-[[3-(cyclooctylamino)cyclobutyl]-ethylamino]acetic acid
CID 122042803
2-[ethyl-[3-[[2-methyl-2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]cyclobutyl]amino]acetic acid
CID 122026472
2-[[3-[[(1R)-1-cyclopropylethyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122026475
2-[ethyl-[3-(1-methylsulfanylpropan-2-ylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122002901
2-[ethyl-[3-[(4-ethyl-1,4-diazepane-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122026148
2-[[3-[(4-cyclobutylpiperazine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122025483
2-[ethyl-[3-[(3-methyl-2-propan-2-ylbutyl)amino]cyclobutyl]amino]acetic acid
CID 122042252
2-[ethyl-[3-[(2-propan-2-ylthiomorpholine-4-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025281
2-[ethyl-[3-[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]carbamoylamino]cyclobutyl]amino]acetic acid
CID 122014720
2-[[3-[(4-cyclopentyloxypiperidine-1-carbonyl)amino]cyclobutyl]-ethylamino]acetic acid
CID 122026751

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid?
The IUPAC name of 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid (CID 128996384) is 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid.
What is the SMILES notation for 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid?
The canonical SMILES for 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)C(C)N2CCCCCC2)C1.
What is the InChIKey of 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid?
The InChIKey is BYOYBFXMJHZKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-3-19(12-16(21)22)15-10-14(11-15)18-17(23)13(2)20-8-6-4-5-7-9-20/h13-15H,3-12H2,1-2H3,(H,18,23)(H,21,22).
What are the key properties of 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid?
2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid has a molecular weight of 325.45 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(azepan-1-yl)propanoylamino]cyclobutyl]-ethylamino]acetic acid is sourced from PubChem (CID 128996384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).