methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate

C24H33NO11S — CID 11410163

About methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 11410163) has the molecular formula C24H33NO11S and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate
• PubChem CID: 11410163
• Molecular Formula: C24H33NO11S
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.18
• IUPAC Name: methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate
• SMILES: COC(=O)[C@H](C[S@](=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H33NO11S/c1-23(2)31-12-16(33-23)17-18(19-21(32-17)35-24(3,4)34-19)36-37(28)13-15(20(26)29-5)25-22(27)30-11-14-9-7-6-8-10-14/h6-10,15-19,21H,11-13H2,1-5H3,(H,25,27)/t15-,16+,17+,18-,19+,21+,37+/m0/s1
• InChIKey: OOAPIEVTMRXJRY-VEFDAFQNSA-N
• XLogP: 1.53
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate?

The IUPAC name of methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 11410163) is methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate.

What is the SMILES notation for methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate?

The canonical SMILES for methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](C[S@](=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1)NC(=O)OCc1ccccc1.

What is the InChIKey of methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate?

The InChIKey is OOAPIEVTMRXJRY-VEFDAFQNSA-N. The full InChI is InChI=1S/C24H33NO11S/c1-23(2)31-12-16(33-23)17-18(19-21(32-17)35-24(3,4)34-19)36-37(28)13-15(20(26)29-5)25-22(27)30-11-14-9-7-6-8-10-14/h6-10,15-19,21H,11-13H2,1-5H3,(H,25,27)/t15-,16+,17+,18-,19+,21+,37+/m0/s1.

What are the key properties of methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate?

methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 543.59 g/mol, XLogP of 1.53, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-[(R)-[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxysulfinyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 11410163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).