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

C20H23ClN2O6S — CID 21493847

IUPAC6-[[2-carboxy-4-[4-(chloromethyl)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(CCc3ccc(CCl)cc3)C(=O)O)C(=O)N2C1C(=O)O
InChIInChI=1S/C20H23ClN2O6S/c1-20(2)14(19(28)29)23-16(25)13(17(23)30-20)22-15(24)12(18(26)27)8-7-10-3-5-11(9-21)6-4-10/h3-6,12-14,17H,7-9H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyZFZGDSLHYVMFJL-UHFFFAOYSA-N
MW454.93 g/mol
LogP1.69
Rot. Bonds8

About 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

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 (PubChem CID 21493847) has the molecular formula C20H23ClN2O6S and a molecular weight of 454.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[2-carboxy-4-[4-(chloromethyl)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID21493847
Molecular FormulaC20H23ClN2O6S
Molecular Weight454.93 g/mol
Exact Mass454.10
IUPAC Name6-[[2-carboxy-4-[4-(chloromethyl)phenyl]butanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCC1(C)SC2C(NC(=O)C(CCc3ccc(CCl)cc3)C(=O)O)C(=O)N2C1C(=O)O
InChIInChI=1S/C20H23ClN2O6S/c1-20(2)14(19(28)29)23-16(25)13(17(23)30-20)22-15(24)12(18(26)27)8-7-10-3-5-11(9-21)6-4-10/h3-6,12-14,17H,7-9H2,1-2H3,(H,22,24)(H,26,27)(H,28,29)
InChIKeyZFZGDSLHYVMFJL-UHFFFAOYSA-N
XLogP1.69
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.93
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
(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
6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 2560
(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
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(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-[[(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
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
(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
(2S,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 15072188
disodium;(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-2-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 126480106

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)SC2C(NC(=O)C(CCc3ccc(CCl)cc3)C(=O)O)C(=O)N2C1C(=O)O.
What is the InChIKey of 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?
The InChIKey is ZFZGDSLHYVMFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O6S/c1-20(2)14(19(28)29)23-16(25)13(17(23)30-20)22-15(24)12(18(26)27)8-7-10-3-5-11(9-21)6-4-10/h3-6,12-14,17H,7-9H2,1-2H3,(H,22,24)(H,26,27)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 454.93 g/mol, XLogP of 1.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 21493847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).