3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid

C19H21NO4S — CID 119241007

IUPAC3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-2-24-17-8-6-15(7-9-17)19(23)20-16-5-3-4-14(12-16)13-25-11-10-18(21)22/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyLZEFSEHWJTZWCX-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.05
Rot. Bonds9

About 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241007) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241007
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCCOc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4S/c1-2-24-17-8-6-15(7-9-17)19(23)20-16-5-3-4-14(12-16)13-25-11-10-18(21)22/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22)
InChIKeyLZEFSEHWJTZWCX-UHFFFAOYSA-N
XLogP4.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.05
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

4-ethoxy-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601985
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241227
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526366
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[(4-ethoxybenzoyl)amino]-N-methylbenzamide
CID 17233089
3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119240995
ethyl 3-[(4-ethoxybenzoyl)amino]benzoate
CID 836694
N-(3-cyanophenyl)-4-ethoxybenzamide
CID 2707612
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
4-ethoxy-N-[3-(1-hydroxyethyl)phenyl]benzamide
CID 11841380

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241007) is 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid is CCOc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is LZEFSEHWJTZWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-2-24-17-8-6-15(7-9-17)19(23)20-16-5-3-4-14(12-16)13-25-11-10-18(21)22/h3-9,12H,2,10-11,13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 359.45 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).