2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

C21H31N3O3 — CID 122010091

IUPAC2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2c3ccccc3CCCC2C)C1
InChIInChI=1S/C21H31N3O3/c1-3-24(13-19(25)26)17-11-16(12-17)22-21(27)23-20-14(2)7-6-9-15-8-4-5-10-18(15)20/h4-5,8,10,14,16-17,20H,3,6-7,9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyVYCYKHUPYOXLJY-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.94
Rot. Bonds6

About 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122010091) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122010091
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NC2c3ccccc3CCCC2C)C1
InChIInChI=1S/C21H31N3O3/c1-3-24(13-19(25)26)17-11-16(12-17)22-21(27)23-20-14(2)7-6-9-15-8-4-5-10-18(15)20/h4-5,8,10,14,16-17,20H,3,6-7,9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27)
InChIKeyVYCYKHUPYOXLJY-UHFFFAOYSA-N
XLogP2.94
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-(3,4-dihydro-1H-isothiochromen-1-ylmethylcarbamoylamino)cyclobutyl]-ethylamino]acetic acid
CID 122005232
2-[[3-[[benzyl(cyclopropyl)carbamoyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025365
2-[ethyl-[3-(2,4,5,6-tetrahydro-1H-3-benzazocine-3-carbonylamino)cyclobutyl]amino]acetic acid
CID 122026459
2-[[3-[[(2R)-1-[benzyl(methyl)amino]propan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122014573
2-[(2-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120977349
2-[[3-(1,3-dihydroisoindole-2-carbonylamino)cyclobutyl]-ethylamino]acetic acid
CID 122026644
2-[[3-[[(1S)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122015758
2-[[3-[(2,3-dimethylcyclohexyl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012717
2-[[3-[(1-benzylpyrrolidin-3-yl)methylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122012449
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[[3-[[1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122025536
2-[ethyl-[3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122009201

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid (CID 122010091) is 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NC2c3ccccc3CCCC2C)C1.
What is the InChIKey of 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is VYCYKHUPYOXLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-3-24(13-19(25)26)17-11-16(12-17)22-21(27)23-20-14(2)7-6-9-15-8-4-5-10-18(15)20/h4-5,8,10,14,16-17,20H,3,6-7,9,11-13H2,1-2H3,(H,25,26)(H2,22,23,27).
What are the key properties of 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 373.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(6-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)carbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122010091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).