3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid

C15H20N2O4S — CID 119241277

IUPAC3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C15H20N2O4S/c1-10(16-11(2)18)15(21)17-13-5-3-4-12(8-13)9-22-7-6-14(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyBLYWIJHFIJXIEX-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.86
Rot. Bonds8

About 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid

3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241277) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
PubChem CID119241277
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
SMILESCC(=O)NC(C)C(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C15H20N2O4S/c1-10(16-11(2)18)15(21)17-13-5-3-4-12(8-13)9-22-7-6-14(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20)
InChIKeyBLYWIJHFIJXIEX-UHFFFAOYSA-N
XLogP1.86
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-(2-acetamidopropanoylamino)benzoic acid
CID 43350881
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
methyl 3-[[3-[(2-amino-3-methoxypropanoyl)amino]phenyl]methylsulfanyl]propanoate;hydrochloride
CID 120989091
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid (CID 119241277) is 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid is CC(=O)NC(C)C(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid?
The InChIKey is BLYWIJHFIJXIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-10(16-11(2)18)15(21)17-13-5-3-4-12(8-13)9-22-7-6-14(19)20/h3-5,8,10H,6-7,9H2,1-2H3,(H,16,18)(H,17,21)(H,19,20).
What are the key properties of 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid?
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid has a molecular weight of 324.40 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).