3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate

C16H20N2O6S — CID 24746778

IUPAC3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate
SMILESCC1(C)C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2S1=O.O
InChIInChI=1S/C16H18N2O5S.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H2
InChIKeyXMAVPNAEIKAWRO-UHFFFAOYSA-N
MW368.41 g/mol
LogP-0.95
Rot. Bonds4

About 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate

3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate (PubChem CID 24746778) has the molecular formula C16H20N2O6S and a molecular weight of 368.41 g/mol. Its IUPAC name is 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate.

Molecular Properties

Compound Name3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate
PubChem CID24746778
Molecular FormulaC16H20N2O6S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate
SMILESCC1(C)C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2S1=O.O
InChIInChI=1S/C16H18N2O5S.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H2
InChIKeyXMAVPNAEIKAWRO-UHFFFAOYSA-N
XLogP-0.95
TPSA135.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate?
The IUPAC name of 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate (CID 24746778) is 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate.
What is the SMILES notation for 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate?
The canonical SMILES for 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate is CC1(C)C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2S1=O.O.
What is the InChIKey of 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate?
The InChIKey is XMAVPNAEIKAWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S.H2O/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H2.
What are the key properties of 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate?
3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate has a molecular weight of 368.41 g/mol, XLogP of -0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;hydrate is sourced from PubChem (CID 24746778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).