(2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C22H27N3O11S — CID 170454349

About (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 170454349) has the molecular formula C22H27N3O11S and a molecular weight of 541.54 g/mol. Its IUPAC name is (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• PubChem CID: 170454349
• Molecular Formula: C22H27N3O11S
• Molecular Weight: 541.54 g/mol
• Exact Mass: 541.14
• IUPAC Name: (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3)C(=O)N2[C@H]1C(=O)O
• InChI: InChI=1S/C22H27N3O11S/c1-22(2)15(20(33)34)25-17(30)10(18(25)37-22)24-16(29)9(23)7-3-5-8(6-4-7)35-21-13(28)11(26)12(27)14(36-21)19(31)32/h3-6,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)(H,33,34)/t9-,10-,11?,12?,13?,14?,15+,18-,21?/m1/s1
• InChIKey: COKPHHPOOMWYSM-DVYLSOGJSA-N
• XLogP: -2.41
• TPSA: 229.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	541.54
LogP ≤ 5	-2.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The IUPAC name of (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 170454349) is (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

What is the SMILES notation for (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The canonical SMILES for (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3)C(=O)N2[C@H]1C(=O)O.

What is the InChIKey of (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

The InChIKey is COKPHHPOOMWYSM-DVYLSOGJSA-N. The full InChI is InChI=1S/C22H27N3O11S/c1-22(2)15(20(33)34)25-17(30)10(18(25)37-22)24-16(29)9(23)7-3-5-8(6-4-7)35-21-13(28)11(26)12(27)14(36-21)19(31)32/h3-6,9-15,18,21,26-28H,23H2,1-2H3,(H,24,29)(H,31,32)(H,33,34)/t9-,10-,11?,12?,13?,14?,15+,18-,21?/m1/s1.

What are the key properties of (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?

(2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 541.54 g/mol, XLogP of -2.41, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-6-[[(2R)-2-amino-2-[4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)oxyphenyl]acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 170454349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).