2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid

C19H25N3O4S — CID 119193429

IUPAC2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H25N3O4S/c1-11(2)9-21(10-14(23)24)19(26)16-12(3)15-17(27-16)20-13-7-5-4-6-8-22(13)18(15)25/h11H,4-10H2,1-3H3,(H,23,24)
InChIKeyLUYDZWPSYRXEJZ-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.68
Rot. Bonds5

About 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid

2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 119193429) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid
PubChem CID119193429
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)sc2nc3n(c(=O)c12)CCCCC3
InChIInChI=1S/C19H25N3O4S/c1-11(2)9-21(10-14(23)24)19(26)16-12(3)15-17(27-16)20-13-7-5-4-6-8-22(13)18(15)25/h11H,4-10H2,1-3H3,(H,23,24)
InChIKeyLUYDZWPSYRXEJZ-UHFFFAOYSA-N
XLogP2.68
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid (CID 119193429) is 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)CC(C)C)sc2nc3n(c(=O)c12)CCCCC3.
What is the InChIKey of 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is LUYDZWPSYRXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-11(2)9-21(10-14(23)24)19(26)16-12(3)15-17(27-16)20-13-7-5-4-6-8-22(13)18(15)25/h11H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid?
2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 391.49 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carbonyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).