2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

C19H21NO4S — CID 120550605

IUPAC2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOc1cc(C)cc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-12-8-14(10-15(9-12)24-3)11-20-18(21)16-6-4-5-7-17(16)25-13(2)19(22)23/h4-10,13H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyISMHUPYTIFLOAB-UHFFFAOYSA-N
MW359.45 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120550605) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120550605
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOc1cc(C)cc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1
InChIInChI=1S/C19H21NO4S/c1-12-8-14(10-15(9-12)24-3)11-20-18(21)16-6-4-5-7-17(16)25-13(2)19(22)23/h4-10,13H,11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyISMHUPYTIFLOAB-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
5-fluoro-2-methoxy-N-[(3-methoxy-5-methylphenyl)methyl]benzamide
CID 167787930
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate
CID 18189777
methyl 2-[2-[(4-carbamoylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoate
CID 51121031
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402
2-benzamido-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 55576558
N-benzyl-2-methylsulfanylbenzamide
CID 966900
2-[(5-bromo-2-pyridinyl)sulfanyl]-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 55966066
3-[(3-methoxy-5-methylphenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122007551
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfanylbenzamide
CID 92532211

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 120550605) is 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is COc1cc(C)cc(CNC(=O)c2ccccc2SC(C)C(=O)O)c1.
What is the InChIKey of 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is ISMHUPYTIFLOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-12-8-14(10-15(9-12)24-3)11-20-18(21)16-6-4-5-7-17(16)25-13(2)19(22)23/h4-10,13H,11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 359.45 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120550605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).