3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid

C19H21NO3S2 — CID 119241173

IUPAC3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCc1ccc(SCC(=O)Nc2cccc(CSCCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3S2/c1-14-5-7-17(8-6-14)25-13-18(21)20-16-4-2-3-15(11-16)12-24-10-9-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyMXFNJLMSNHXNKC-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.43
Rot. Bonds9

About 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid (PubChem CID 119241173) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
PubChem CID119241173
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Name3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid
SMILESCc1ccc(SCC(=O)Nc2cccc(CSCCC(=O)O)c2)cc1
InChIInChI=1S/C19H21NO3S2/c1-14-5-7-17(8-6-14)25-13-18(21)20-16-4-2-3-15(11-16)12-24-10-9-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyMXFNJLMSNHXNKC-UHFFFAOYSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.43
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

3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]propanamide
CID 46568360
2-(4-methylphenyl)sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 738709
3-[[3-[(2-propan-2-ylsulfonylacetyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 119241186
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
N-(3-methylphenyl)-2-phenylsulfanylacetamide
CID 532042
3-[[3-(2,2-dimethylbutanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119240983
N-(4-anilinophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 1244966
4-[2-(3-methylanilino)-2-oxoethyl]sulfanylbenzoic acid
CID 28513538
3-[[3-[[2-(2-oxoazocan-1-yl)acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241089
N,N-dimethyl-3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzamide
CID 32849543
2-benzylsulfanyl-N'-[2-(4-methylphenyl)sulfanylacetyl]acetohydrazide
CID 9418190

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid (CID 119241173) is 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid is Cc1ccc(SCC(=O)Nc2cccc(CSCCC(=O)O)c2)cc1.
What is the InChIKey of 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is MXFNJLMSNHXNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-14-5-7-17(8-6-14)25-13-18(21)20-16-4-2-3-15(11-16)12-24-10-9-19(22)23/h2-8,11H,9-10,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 375.52 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[2-(4-methylphenyl)sulfanylacetyl]amino]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 119241173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).