2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

C21H25NO4S — CID 119180502

IUPAC2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCCCOc1cccc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C21H25NO4S/c1-3-4-12-26-17-9-7-8-16(13-17)14-22-20(23)18-10-5-6-11-19(18)27-15(2)21(24)25/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPZGSOBMGTYPENB-UHFFFAOYSA-N
MW387.50 g/mol
LogP4.36
Rot. Bonds10

About 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119180502) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119180502
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCCCCOc1cccc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C21H25NO4S/c1-3-4-12-26-17-9-7-8-16(13-17)14-22-20(23)18-10-5-6-11-19(18)27-15(2)21(24)25/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPZGSOBMGTYPENB-UHFFFAOYSA-N
XLogP4.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.36
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

2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120550605
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
N-[(3-butoxyphenyl)methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 55846230
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
N-[(3-fluorophenyl)methyl]-2-propan-2-ylsulfanylbenzamide
CID 53285873
methyl 2-[2-(3-phenoxypropylcarbamoyl)phenyl]sulfanylpropanoate
CID 55870912
2-benzyl-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 55801218
methyl 2-[2-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]sulfanylpropanoate
CID 55871835
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
N-benzyl-2-[3-(3-methylphenoxy)propoxy]benzamide
CID 18282595
N-benzyl-2-[(3-propoxybenzoyl)amino]benzamide
CID 4960084
2-benzoyl-N-[(3-ethoxyphenyl)methyl]benzamide
CID 55843893

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119180502) is 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is CCCCOc1cccc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is PZGSOBMGTYPENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-4-12-26-17-9-7-8-16(13-17)14-22-20(23)18-10-5-6-11-19(18)27-15(2)21(24)25/h5-11,13,15H,3-4,12,14H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 387.50 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119180502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).