2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

C20H23NO5S — CID 119182076

IUPAC2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCOc1ccccc1CNC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-14(20(23)24)27-18-10-6-4-8-16(18)19(22)21-13-15-7-3-5-9-17(15)26-12-11-25-2/h3-10,14H,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIGDHQLOITJXBAN-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.21
Rot. Bonds10

About 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid

2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (PubChem CID 119182076) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
PubChem CID119182076
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
SMILESCOCCOc1ccccc1CNC(=O)c1ccccc1SC(C)C(=O)O
InChIInChI=1S/C20H23NO5S/c1-14(20(23)24)27-18-10-6-4-8-16(18)19(22)21-13-15-7-3-5-9-17(15)26-12-11-25-2/h3-10,14H,11-13H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyIGDHQLOITJXBAN-UHFFFAOYSA-N
XLogP3.21
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120690684
N-[(2-ethoxyphenyl)methyl]-2-ethylsulfanylbenzamide
CID 53285872
2-[2-[(3-methoxy-5-methylphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120550605
2-[2-[(3-butoxyphenyl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119180502
2-[2-[[4-(ethylcarbamoyl)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 120549325
N-[(2-methoxyphenyl)methyl]-2-(2-oxopropylsulfanyl)benzamide
CID 9404793
2-[2-[(5-ethyl-1,3-thiazol-2-yl)methylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119186969
2-(difluoromethylsulfanyl)-N-[(2,4,5-trimethoxyphenyl)methyl]benzamide
CID 18196193
2-[2-[[3-methoxy-1-(5-methylfuran-2-yl)propyl]carbamoyl]phenyl]sulfanylpropanoic acid
CID 120552765
2-amino-N-[(2-ethoxyphenyl)methyl]benzamide
CID 134085720
N-[[2-(2-methoxyethoxy)phenyl]methyl]-1-phenylmethanamine
CID 39370998
2-[2-[2-(methanesulfonamido)ethylcarbamoyl]phenyl]sulfanylpropanoic acid
CID 119184470

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid (CID 119182076) is 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is COCCOc1ccccc1CNC(=O)c1ccccc1SC(C)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
The InChIKey is IGDHQLOITJXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14(20(23)24)27-18-10-6-4-8-16(18)19(22)21-13-15-7-3-5-9-17(15)26-12-11-25-2/h3-10,14H,11-13H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid?
2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-methoxyethoxy)phenyl]methylcarbamoyl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119182076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).