2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid

C17H27N3O7S — CID 4964990

IUPAC2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H27N3O7S/c1-6-8(2)12(14(22)18-9(3)16(24)25)19-15(23)13-17(4,5)28(26,27)11-7-10(21)20(11)13/h8-9,11-13H,6-7H2,1-5H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyCZQQIYLXEUKVHR-UHFFFAOYSA-N
MW417.48 g/mol
LogP-0.76
Rot. Bonds7

About 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid

2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid (PubChem CID 4964990) has the molecular formula C17H27N3O7S and a molecular weight of 417.48 g/mol. Its IUPAC name is 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
PubChem CID4964990
Molecular FormulaC17H27N3O7S
Molecular Weight417.48 g/mol
Exact Mass417.16
IUPAC Name2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid
SMILESCCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)C(=O)O
InChIInChI=1S/C17H27N3O7S/c1-6-8(2)12(14(22)18-9(3)16(24)25)19-15(23)13-17(4,5)28(26,27)11-7-10(21)20(11)13/h8-9,11-13H,6-7H2,1-5H3,(H,18,22)(H,19,23)(H,24,25)
InChIKeyCZQQIYLXEUKVHR-UHFFFAOYSA-N
XLogP-0.76
TPSA149.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid (CID 4964990) is 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid is CCC(C)C(NC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
The InChIKey is CZQQIYLXEUKVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O7S/c1-6-8(2)12(14(22)18-9(3)16(24)25)19-15(23)13-17(4,5)28(26,27)11-7-10(21)20(11)13/h8-9,11-13H,6-7H2,1-5H3,(H,18,22)(H,19,23)(H,24,25).
What are the key properties of 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid?
2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid has a molecular weight of 417.48 g/mol, XLogP of -0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl)amino]-3-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 4964990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).