2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

C16H25N5O5S — CID 122007291

IUPAC2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCNS(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C16H25N5O5S/c1-2-21(11-15(22)23)13-8-12(9-13)20-16(24)18-6-7-19-27(25,26)14-4-3-5-17-10-14/h3-5,10,12-13,19H,2,6-9,11H2,1H3,(H,22,23)(H2,18,20,24)
InChIKeyYDLYKWNDJOMPMY-UHFFFAOYSA-N
MW399.47 g/mol
LogP-0.40
Rot. Bonds10

About 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (PubChem CID 122007291) has the molecular formula C16H25N5O5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
PubChem CID122007291
Molecular FormulaC16H25N5O5S
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCNS(=O)(=O)c2cccnc2)C1
InChIInChI=1S/C16H25N5O5S/c1-2-21(11-15(22)23)13-8-12(9-13)20-16(24)18-6-7-19-27(25,26)14-4-3-5-17-10-14/h3-5,10,12-13,19H,2,6-9,11H2,1H3,(H,22,23)(H2,18,20,24)
InChIKeyYDLYKWNDJOMPMY-UHFFFAOYSA-N
XLogP-0.40
TPSA140.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[3-[[ethyl(1-pyridin-3-ylethyl)carbamoyl]amino]cyclobutyl]amino]acetic acid
CID 122025461
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
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2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
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2-[[3-[2-(3,4-difluorophenyl)ethylcarbamoylamino]cyclobutyl]-ethylamino]acetic acid
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2-[ethyl-[3-[3-[(3-fluorobenzoyl)amino]propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001646
2-[ethyl-[3-[(4-methyl-2-pyridin-3-ylpyrrolidine-1-carbonyl)amino]cyclobutyl]amino]acetic acid
CID 122025640
2-[ethyl-[3-[(1-phenylsulfanylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001573
2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-[(2-methylphenyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122073443
2-[ethyl-[3-[(6-methyl-2-pyridinyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122089391
2-[ethyl-[3-[(3-phenylphenyl)sulfonylamino]cyclobutyl]amino]acetic acid
CID 122070489
2-[ethyl-[3-[3-(1H-indol-3-yl)propylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122001295

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid (CID 122007291) is 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCNS(=O)(=O)c2cccnc2)C1.
What is the InChIKey of 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
The InChIKey is YDLYKWNDJOMPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O5S/c1-2-21(11-15(22)23)13-8-12(9-13)20-16(24)18-6-7-19-27(25,26)14-4-3-5-17-10-14/h3-5,10,12-13,19H,2,6-9,11H2,1H3,(H,22,23)(H2,18,20,24).
What are the key properties of 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid has a molecular weight of 399.47 g/mol, XLogP of -0.40, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[2-(pyridin-3-ylsulfonylamino)ethylcarbamoylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122007291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).