3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C21H28N2O4S — CID 53432426

IUPAC3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1
InChIInChI=1S/C21H28N2O4S/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27)
InChIKeyQJYNYDRCNYIGHT-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.62
Rot. Bonds6

About 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 53432426) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID53432426
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC(C)Cc1ccc(C(C)C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1
InChIInChI=1S/C21H28N2O4S/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27)
InChIKeyQJYNYDRCNYIGHT-UHFFFAOYSA-N
XLogP2.62
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;λ2-plumbane
CID 173200077
6-[[2-amino-2-(4-bromophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 91987969
(2R,5R,6R)-6-[[(2S)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 40540704
(2S,5R,6R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 23566
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(2R,5R,6R)-6-[[(2R)-2-carboxy-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6347536
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 67477593
actinium;(2R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 59047659
6-[[2-amino-2-(4-fluorophenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 77298785
6-[[2-carboxy-4-[4-(chloromethyl)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 21493847
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
(2R,5R,6R)-6-[[(2R)-2-ethoxypropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 7281076

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 53432426) is 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC(C)Cc1ccc(C(C)C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)cc1.
What is the InChIKey of 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is QJYNYDRCNYIGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27).
What are the key properties of 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 404.53 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[2-[4-(2-methylpropyl)phenyl]propanoylamino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 53432426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).