(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C23H32N2O5S — CID 42506510

IUPAC(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(C[C@@H]2CC[C@H](CCC(=O)N[C@@H]3CN4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)O2)cc1
InChIInChI=1S/C23H32N2O5S/c1-23(2)20(22(27)28)25-13-18(21(25)31-23)24-19(26)11-10-16-8-9-17(30-16)12-14-4-6-15(29-3)7-5-14/h4-7,16-18,20-21H,8-13H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,18-,20+,21-/m1/s1
InChIKeyVDDXUGGVJSQYDR-MTFRMWQMSA-N
MW448.59 g/mol
LogP2.67
Rot. Bonds8

About (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 42506510) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID42506510
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCOc1ccc(C[C@@H]2CC[C@H](CCC(=O)N[C@@H]3CN4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)O2)cc1
InChIInChI=1S/C23H32N2O5S/c1-23(2)20(22(27)28)25-13-18(21(25)31-23)24-19(26)11-10-16-8-9-17(30-16)12-14-4-6-15(29-3)7-5-14/h4-7,16-18,20-21H,8-13H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,18-,20+,21-/m1/s1
InChIKeyVDDXUGGVJSQYDR-MTFRMWQMSA-N
XLogP2.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 42506510) is (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is COc1ccc(C[C@@H]2CC[C@H](CCC(=O)N[C@@H]3CN4[C@@H]3SC(C)(C)[C@@H]4C(=O)O)O2)cc1.
What is the InChIKey of (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is VDDXUGGVJSQYDR-MTFRMWQMSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-23(2)20(22(27)28)25-13-18(21(25)31-23)24-19(26)11-10-16-8-9-17(30-16)12-14-4-6-15(29-3)7-5-14/h4-7,16-18,20-21H,8-13H2,1-3H3,(H,24,26)(H,27,28)/t16-,17+,18-,20+,21-/m1/s1.
What are the key properties of (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6R)-6-[3-[(2R,5S)-5-[(4-methoxyphenyl)methyl]oxolan-2-yl]propanoylamino]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 42506510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).