2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid

C19H23NO5S — CID 120552765

IUPAC2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCC(NC(=O)c1ccccc1SC(C)C(=O)O)c1ccc(C)o1
InChIInChI=1S/C19H23NO5S/c1-12-8-9-16(25-12)15(10-11-24-3)20-18(21)14-6-4-5-7-17(14)26-13(2)19(22)23/h4-9,13,15H,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVEZOECMXZJNSSS-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.66
Rot. Bonds9

About 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 120552765) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID120552765
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC Name2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCC(NC(=O)c1ccccc1SC(C)C(=O)O)c1ccc(C)o1
InChIInChI=1S/C19H23NO5S/c1-12-8-9-16(25-12)15(10-11-24-3)20-18(21)14-6-4-5-7-17(14)26-13(2)19(22)23/h4-9,13,15H,10-11H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyVEZOECMXZJNSSS-UHFFFAOYSA-N
XLogP3.66
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]benzoic acid
CID 120552756
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119182076
2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
2-[2-[1-(3,4-dimethylphenyl)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180729
2-[2-[(4,5-dimethoxy-2-methylphenyl)carbamoyl]phenyl]sulfanylpropanoic acid
CID 119179402
2-[2-[[1-(3-methoxypropanoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120551828
(3-methoxy-1-phenylpropyl)carbamic acid
CID 67224649
N-[(1S)-2-methoxy-1-(5-methylfuran-2-yl)ethyl]-1,3-benzothiazole-2-carboxamide
CID 171359773
2-[2-(4-hydroxyhexylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186509
(2R)-2-[[2-(difluoromethylsulfanyl)benzoyl]amino]propanoic acid
CID 54990748
2-[[2-(difluoromethylsulfanyl)benzoyl]amino]-3-hydroxybutanoic acid
CID 43238819

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid (CID 120552765) is 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid is COCCC(NC(=O)c1ccccc1SC(C)C(=O)O)c1ccc(C)o1.
What is the InChIKey of 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is VEZOECMXZJNSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-12-8-9-16(25-12)15(10-11-24-3)20-18(21)14-6-4-5-7-17(14)26-13(2)19(22)23/h4-9,13,15H,10-11H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 377.46 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 120552765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).