methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate

C27H35N3O13 — CID 162455308

About methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 162455308) has the molecular formula C27H35N3O13 and a molecular weight of 609.59 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate
• PubChem CID: 162455308
• Molecular Formula: C27H35N3O13
• Molecular Weight: 609.59 g/mol
• Exact Mass: 609.22
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate
• SMILES: COC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1
• InChI: InChI=1S/C27H35N3O13/c1-14(31)28-20-17(29-24(33)43-26(2,3)4)12-18(23(32)37-7)40-22(20)21(19-13-38-27(5,6)42-19)41-25(34)39-16-10-8-15(9-11-16)30(35)36/h8-12,17,19-22H,13H2,1-7H3,(H,28,31)(H,29,33)/t17-,19+,20+,21+,22+/m0/s1
• InChIKey: GOEAJRPPPZRAPE-PQZYZXGRSA-N
• XLogP: 2.48
• TPSA: 200.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.59
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate (CID 162455308) is methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OC(=O)Oc2ccc([N+](=O)[O-])cc2)[C@H]2COC(C)(C)O2)O1.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

The InChIKey is GOEAJRPPPZRAPE-PQZYZXGRSA-N. The full InChI is InChI=1S/C27H35N3O13/c1-14(31)28-20-17(29-24(33)43-26(2,3)4)12-18(23(32)37-7)40-22(20)21(19-13-38-27(5,6)42-19)41-25(34)39-16-10-8-15(9-11-16)30(35)36/h8-12,17,19-22H,13H2,1-7H3,(H,28,31)(H,29,33)/t17-,19+,20+,21+,22+/m0/s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate?

methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 609.59 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-2-[(S)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-(4-nitrophenoxy)carbonyloxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 162455308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).