2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

C19H27NO4S — CID 120552001

IUPAC2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCOCCC1(CNC(=O)c2ccccc2SC(C)C(=O)O)CCC1
InChIInChI=1S/C19H27NO4S/c1-3-24-12-11-19(9-6-10-19)13-20-17(21)15-7-4-5-8-16(15)25-14(2)18(22)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVOHQKGIXUSIUCH-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120552001) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120552001
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCOCCC1(CNC(=O)c2ccccc2SC(C)C(=O)O)CCC1
InChIInChI=1S/C19H27NO4S/c1-3-24-12-11-19(9-6-10-19)13-20-17(21)15-7-4-5-8-16(15)25-14(2)18(22)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyVOHQKGIXUSIUCH-UHFFFAOYSA-N
XLogP3.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(1-phenylcyclopentyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871591
2-amino-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]benzamide
CID 119945992
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
4-(aminomethyl)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]benzamide;hydrochloride
CID 119339941
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470
3-(2-aminophenyl)-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]propanamide
CID 120611837
3-amino-N-[[1-(2-methoxyethyl)cyclobutyl]methyl]-2-methyl-3-phenylpropanamide;hydrochloride
CID 119820368
3-amino-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]butanamide;hydrochloride
CID 119820336
N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119820324
1-amino-N-[[1-(2-ethoxyethyl)cyclobutyl]methyl]cyclopropane-1-carboxamide
CID 119820293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 120552001) is 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is CCOCCC1(CNC(=O)c2ccccc2SC(C)C(=O)O)CCC1.
What is the InChIKey of 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is VOHQKGIXUSIUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-3-24-12-11-19(9-6-10-19)13-20-17(21)15-7-4-5-8-16(15)25-14(2)18(22)23/h4-5,7-8,14H,3,6,9-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 365.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(2-ethoxyethyl)cyclobutyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120552001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).