3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid

C15H21NO5S2 — CID 119241186

IUPAC3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)S(=O)(=O)CC(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C15H21NO5S2/c1-11(2)23(20,21)10-14(17)16-13-5-3-4-12(8-13)9-22-7-6-15(18)19/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPKXMJQYIXWFFLK-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.16
Rot. Bonds9

About 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241186) has the molecular formula C15H21NO5S2 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241186
Molecular FormulaC15H21NO5S2
Molecular Weight359.47 g/mol
Exact Mass359.09
IUPAC Name3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
SMILESCC(C)S(=O)(=O)CC(=O)Nc1cccc(CSCCC(=O)O)c1
InChIInChI=1S/C15H21NO5S2/c1-11(2)23(20,21)10-14(17)16-13-5-3-4-12(8-13)9-22-7-6-15(18)19/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyPKXMJQYIXWFFLK-UHFFFAOYSA-N
XLogP2.16
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.16
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

3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
3-[[3-(2-acetamidopropanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241277
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241173
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
3-[[3-(cyclohexanecarbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240965
3-[[3-[[1-(methylcarbamoyl)cyclopropanecarbonyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241060
3-[[3-(2,3-dihydro-1H-indene-4-carbonylamino)phenyl]methylsulfanyl]propanoic acid
CID 120687609
N-[3-[2-(3,4-dimethylpyrrolidin-1-yl)ethyl]phenyl]-2-propan-2-ylsulfonylacetamide
CID 75447914
3-[[3-[(2-methoxy-2-phenylpropanoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241310
3-[[3-[(3-ethylthiophene-2-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241251
3-[[3-[(4-ethoxybenzoyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241007

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid (CID 119241186) is 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid is CC(C)S(=O)(=O)CC(=O)Nc1cccc(CSCCC(=O)O)c1.
What is the InChIKey of 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is PKXMJQYIXWFFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S2/c1-11(2)23(20,21)10-14(17)16-13-5-3-4-12(8-13)9-22-7-6-15(18)19/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 359.47 g/mol, XLogP of 2.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).