(6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H29N3O9S — CID 56979501

About (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56979501) has the molecular formula C23H29N3O9S and a molecular weight of 523.56 g/mol. Its IUPAC name is (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 56979501
• Molecular Formula: C23H29N3O9S
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.16
• IUPAC Name: (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccc(CO)c(O)c3)[C@@H]2SC1
• InChI: InChI=1S/C23H29N3O9S/c1-23(2,3)35-22(33)25-15(11-5-6-12(8-27)14(28)7-11)18(29)24-16-19(30)26-17(21(31)32)13(9-34-4)10-36-20(16)26/h5-7,15-16,20,27-28H,8-10H2,1-4H3,(H,24,29)(H,25,33)(H,31,32)/t15-,16?,20+/m1/s1
• InChIKey: XSUFJFDHVUHDOA-YREILILBSA-N
• XLogP: 0.84
• TPSA: 174.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56979501) is (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COCC1=C(C(=O)O)N2C(=O)C(NC(=O)[C@H](NC(=O)OC(C)(C)C)c3ccc(CO)c(O)c3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is XSUFJFDHVUHDOA-YREILILBSA-N. The full InChI is InChI=1S/C23H29N3O9S/c1-23(2,3)35-22(33)25-15(11-5-6-12(8-27)14(28)7-11)18(29)24-16-19(30)26-17(21(31)32)13(9-34-4)10-36-20(16)26/h5-7,15-16,20,27-28H,8-10H2,1-4H3,(H,24,29)(H,25,33)(H,31,32)/t15-,16?,20+/m1/s1.

What are the key properties of (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 523.56 g/mol, XLogP of 0.84, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[(2R)-2-[3-hydroxy-4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56979501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).