2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid

C14H24Cl2N6O4S — CID 174293236

IUPAC2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid
SMILESCC1(C)NC(=O)N(CCCSCC(NC2NC(Cl)NC(Cl)N2)C(=O)O)C1=O
InChIInChI=1S/C14H24Cl2N6O4S/c1-14(2)9(25)22(13(26)21-14)4-3-5-27-6-7(8(23)24)17-12-19-10(15)18-11(16)20-12/h7,10-12,17-20H,3-6H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyCJPSIJPZBGSQAF-UHFFFAOYSA-N
MW443.36 g/mol
LogP-0.41
Rot. Bonds9

About 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid

2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid (PubChem CID 174293236) has the molecular formula C14H24Cl2N6O4S and a molecular weight of 443.36 g/mol. Its IUPAC name is 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid
PubChem CID174293236
Molecular FormulaC14H24Cl2N6O4S
Molecular Weight443.36 g/mol
Exact Mass442.10
IUPAC Name2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid
SMILESCC1(C)NC(=O)N(CCCSCC(NC2NC(Cl)NC(Cl)N2)C(=O)O)C1=O
InChIInChI=1S/C14H24Cl2N6O4S/c1-14(2)9(25)22(13(26)21-14)4-3-5-27-6-7(8(23)24)17-12-19-10(15)18-11(16)20-12/h7,10-12,17-20H,3-6H2,1-2H3,(H,21,26)(H,23,24)
InChIKeyCJPSIJPZBGSQAF-UHFFFAOYSA-N
XLogP-0.41
TPSA134.83 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid?
The IUPAC name of 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid (CID 174293236) is 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid is CC1(C)NC(=O)N(CCCSCC(NC2NC(Cl)NC(Cl)N2)C(=O)O)C1=O.
What is the InChIKey of 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid?
The InChIKey is CJPSIJPZBGSQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2N6O4S/c1-14(2)9(25)22(13(26)21-14)4-3-5-27-6-7(8(23)24)17-12-19-10(15)18-11(16)20-12/h7,10-12,17-20H,3-6H2,1-2H3,(H,21,26)(H,23,24).
What are the key properties of 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid?
2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid has a molecular weight of 443.36 g/mol, XLogP of -0.41, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dichloro-1,3,5-triazinan-2-yl)amino]-3-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propylsulfanyl]propanoic acid is sourced from PubChem (CID 174293236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).