3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid

C19H21NO5S — CID 119241227

IUPAC3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H21NO5S/c1-24-15-6-7-16(17(11-15)25-2)19(23)20-14-5-3-4-13(10-14)12-26-9-8-18(21)22/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyDQTMWNWDPQZIQE-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.66
Rot. Bonds9

About 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241227) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241227
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c(OC)c1
InChIInChI=1S/C19H21NO5S/c1-24-15-6-7-16(17(11-15)25-2)19(23)20-14-5-3-4-13(10-14)12-26-9-8-18(21)22/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyDQTMWNWDPQZIQE-UHFFFAOYSA-N
XLogP3.66
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-[(3-methoxythiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119240995
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
2,4-dimethoxy-N-(3-phenylmethoxyphenyl)benzamide
CID 54790493
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
2-[3-[[2-(cyclopropylmethoxy)-4-methoxybenzoyl]amino]phenyl]acetic acid
CID 120688418
3-[(2,4-dimethoxybenzoyl)amino]benzoate
CID 7375040
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
3-[[3-[[2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 120526334
2,4-dimethoxy-N-(3-propoxyphenyl)benzamide
CID 34372962
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526348
N-[3-(chloromethyl)phenyl]-2-fluoro-4-methoxybenzamide
CID 102885170

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241227) is 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid is COc1ccc(C(=O)Nc2cccc(CSCCC(=O)O)c2)c(OC)c1.
What is the InChIKey of 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is DQTMWNWDPQZIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-24-15-6-7-16(17(11-15)25-2)19(23)20-14-5-3-4-13(10-14)12-26-9-8-18(21)22/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 375.45 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 3-[[3-[(2,4-dimethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).