2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid

C18H25NO5S — CID 88769890

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=S)C(C)CC(C)=O)cc1OC
InChIInChI=1S/C18H25NO5S/c1-12(9-13(2)20)18(25)19(11-17(21)22)8-7-14-5-6-15(23-3)16(10-14)24-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,22)
InChIKeyDOOBMCRCVNWVAC-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.58
Rot. Bonds10

About 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid

2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid (PubChem CID 88769890) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
PubChem CID88769890
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid
SMILESCOc1ccc(CCN(CC(=O)O)C(=S)C(C)CC(C)=O)cc1OC
InChIInChI=1S/C18H25NO5S/c1-12(9-13(2)20)18(25)19(11-17(21)22)8-7-14-5-6-15(23-3)16(10-14)24-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,22)
InChIKeyDOOBMCRCVNWVAC-UHFFFAOYSA-N
XLogP2.58
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 117042265
N-(3-aminopropyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 22954106
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(methylamino)-N-(2-methylpropyl)propanamide
CID 119790269
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2,2,3-tetramethylbutanamide
CID 69472007
2-[2-(3,4-dimethoxyphenyl)ethyl-methylcarbamothioyl]sulfanylacetic acid;hydrochloride
CID 44660329
2-[benzenesulfonyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]acetic acid
CID 100592306
3-tert-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]urea
CID 42695299
2-[acetyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-N-benzyl-N-ethylacetamide
CID 113165331
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[[4-(dimethylamino)phenyl]methyl]-3,5,5-trimethylhexanamide
CID 42695446
(3R)-3-[(3,4-dimethoxyphenyl)methylamino]-4-methylpentanoic acid
CID 69227121

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid (CID 88769890) is 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid is COc1ccc(CCN(CC(=O)O)C(=S)C(C)CC(C)=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
The InChIKey is DOOBMCRCVNWVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-12(9-13(2)20)18(25)19(11-17(21)22)8-7-14-5-6-15(23-3)16(10-14)24-4/h5-6,10,12H,7-9,11H2,1-4H3,(H,21,22).
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid?
2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid has a molecular weight of 367.47 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl-(2-methyl-4-oxopentanethioyl)amino]acetic acid is sourced from PubChem (CID 88769890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).