2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid

C15H19N3O5S — CID 119240884

IUPAC2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(=O)NCC(=O)NCC(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C15H19N3O5S/c1-10(19)16-6-13(20)17-7-14(21)18-12-4-2-3-11(5-12)8-24-9-15(22)23/h2-5H,6-9H2,1H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)
InChIKeyBSPPKLAUARBUGN-UHFFFAOYSA-N
MW353.40 g/mol
LogP0.20
Rot. Bonds9

About 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240884) has the molecular formula C15H19N3O5S and a molecular weight of 353.40 g/mol. Its IUPAC name is 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240884
Molecular FormulaC15H19N3O5S
Molecular Weight353.40 g/mol
Exact Mass353.10
IUPAC Name2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
SMILESCC(=O)NCC(=O)NCC(=O)Nc1cccc(CSCC(=O)O)c1
InChIInChI=1S/C15H19N3O5S/c1-10(19)16-6-13(20)17-7-14(21)18-12-4-2-3-11(5-12)8-24-9-15(22)23/h2-5H,6-9H2,1H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23)
InChIKeyBSPPKLAUARBUGN-UHFFFAOYSA-N
XLogP0.20
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid with MolForge

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Related Compounds

2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599
2-[[3-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid
CID 119240518
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
2-[[3-[(3-methoxy-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240630
2-[[3-(3-thiophen-2-ylpropanoylamino)phenyl]methylsulfanyl]acetic acid
CID 119240584
2-[[3-[4-(4-methoxyphenyl)butanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240560
2-[[3-[2-(3-acetylphenoxy)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240910
2-[[3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240605
3-[[3-[[2-[(2-cyclohexylacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]propanoic acid
CID 119241051
3-[3-[[2-(carboxymethylsulfanyl)acetyl]amino]phenyl]propanoic acid
CID 120613796
3-[[3-(butanoylamino)phenyl]methylsulfanyl]propanoic acid
CID 119241067
N-(3-acetamidophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 17309885

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid (CID 119240884) is 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid is CC(=O)NCC(=O)NCC(=O)Nc1cccc(CSCC(=O)O)c1.
What is the InChIKey of 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is BSPPKLAUARBUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5S/c1-10(19)16-6-13(20)17-7-14(21)18-12-4-2-3-11(5-12)8-24-9-15(22)23/h2-5H,6-9H2,1H3,(H,16,19)(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 353.40 g/mol, XLogP of 0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).