2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid

C18H35N3O3 — CID 122011167

IUPAC2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCC(C)CC(C)(C)C)C1
InChIInChI=1S/C18H35N3O3/c1-6-21(12-16(22)23)15-9-14(10-15)20-17(24)19-8-7-13(2)11-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,22,23)(H2,19,20,24)
InChIKeyHYOLCKZRPFMXHB-UHFFFAOYSA-N
MW341.50 g/mol
LogP2.69
Rot. Bonds9

About 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid

2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid (PubChem CID 122011167) has the molecular formula C18H35N3O3 and a molecular weight of 341.50 g/mol. Its IUPAC name is 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
PubChem CID122011167
Molecular FormulaC18H35N3O3
Molecular Weight341.50 g/mol
Exact Mass341.27
IUPAC Name2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NC(=O)NCCC(C)CC(C)(C)C)C1
InChIInChI=1S/C18H35N3O3/c1-6-21(12-16(22)23)15-9-14(10-15)20-17(24)19-8-7-13(2)11-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,22,23)(H2,19,20,24)
InChIKeyHYOLCKZRPFMXHB-UHFFFAOYSA-N
XLogP2.69
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl-[3-(3-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122000048
2-[ethyl-[3-[(4,4,4-trifluoro-3-methoxybutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122011326
2-[ethyl-[3-[2-(2-methylpropylsulfanyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122007958
2-[ethyl-[3-[[(1R,2S)-2-propan-2-ylcyclopropyl]methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122016603
2-[[3-[(2-cyclopentyl-2-methylpropyl)carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122007740
2-[ethyl-[3-[(1-hydroxy-4,4-dimethylpentan-3-yl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122025575
2-[ethyl-[3-[(2-ethyl-2-methylsulfanylbutyl)carbamoylamino]cyclobutyl]amino]acetic acid
CID 122004267
2-[ethyl-[3-[(1-methylcyclopropyl)methylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122005006
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-(2-methoxybutylcarbamoylamino)cyclobutyl]amino]acetic acid
CID 122014845
2-[ethyl-[3-[2-(4-methylphenyl)ethylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122002549

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid (CID 122011167) is 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NC(=O)NCCC(C)CC(C)(C)C)C1.
What is the InChIKey of 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid?
The InChIKey is HYOLCKZRPFMXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N3O3/c1-6-21(12-16(22)23)15-9-14(10-15)20-17(24)19-8-7-13(2)11-18(3,4)5/h13-15H,6-12H2,1-5H3,(H,22,23)(H2,19,20,24).
What are the key properties of 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid?
2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid has a molecular weight of 341.50 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-(3,5,5-trimethylhexylcarbamoylamino)cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122011167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).