2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid

C18H22N4O6S4 — CID 11504547

IUPAC2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSC(=S)Nc1ccc(NC(=S)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C18H22N4O6S4/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
InChIKeyHTRJZMPLPYYXIN-UHFFFAOYSA-N
MW518.66 g/mol
LogP1.73
Rot. Bonds10

About 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid

2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid (PubChem CID 11504547) has the molecular formula C18H22N4O6S4 and a molecular weight of 518.66 g/mol. Its IUPAC name is 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid
PubChem CID11504547
Molecular FormulaC18H22N4O6S4
Molecular Weight518.66 g/mol
Exact Mass518.04
IUPAC Name2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSC(=S)Nc1ccc(NC(=S)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O
InChIInChI=1S/C18H22N4O6S4/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28)
InChIKeyHTRJZMPLPYYXIN-UHFFFAOYSA-N
XLogP1.73
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 51.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid (CID 11504547) is 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid is CC(=O)NC(CSC(=S)Nc1ccc(NC(=S)SCC(NC(C)=O)C(=O)O)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid?
The InChIKey is HTRJZMPLPYYXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6S4/c1-9(23)19-13(15(25)26)7-31-17(29)21-11-3-5-12(6-4-11)22-18(30)32-8-14(16(27)28)20-10(2)24/h3-6,13-14H,7-8H2,1-2H3,(H,19,23)(H,20,24)(H,21,29)(H,22,30)(H,25,26)(H,27,28).
What are the key properties of 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid?
2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid has a molecular weight of 518.66 g/mol, XLogP of 1.73, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[4-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]phenyl]carbamothioylsulfanyl]propanoic acid is sourced from PubChem (CID 11504547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).