2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid

C22H31N3O12 — CID 159256707

About 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid

2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid (PubChem CID 159256707) has the molecular formula C22H31N3O12 and a molecular weight of 529.50 g/mol. Its IUPAC name is 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid
• PubChem CID: 159256707
• Molecular Formula: C22H31N3O12
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.19
• IUPAC Name: 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid
• SMILES: COC(=O)C1=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OCC(=O)O)[C@H]2COC(=O)O2)O1
• InChI: InChI=1S/C22H31N3O12/c1-10(24-20(30)37-22(3,4)5)23-12-7-13(19(29)32-6)35-18(16(12)25-11(2)26)17(33-9-15(27)28)14-8-34-21(31)36-14/h7,12,14,16-18H,8-9H2,1-6H3,(H,25,26)(H,27,28)(H,23,24,30)/t12-,14+,16+,17+,18+/m0/s1
• InChIKey: GAJBGPGVQYXUJD-SEYFSXTGSA-N
• XLogP: 0.26
• TPSA: 197.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The IUPAC name of 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid (CID 159256707) is 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid.

What is the SMILES notation for 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The canonical SMILES for 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid is COC(=O)C1=C[C@H](/N=C(\C)NC(=O)OC(C)(C)C)[C@@H](NC(C)=O)[C@H]([C@H](OCC(=O)O)[C@H]2COC(=O)O2)O1.

What is the InChIKey of 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

The InChIKey is GAJBGPGVQYXUJD-SEYFSXTGSA-N. The full InChI is InChI=1S/C22H31N3O12/c1-10(24-20(30)37-22(3,4)5)23-12-7-13(19(29)32-6)35-18(16(12)25-11(2)26)17(33-9-15(27)28)14-8-34-21(31)36-14/h7,12,14,16-18H,8-9H2,1-6H3,(H,25,26)(H,27,28)(H,23,24,30)/t12-,14+,16+,17+,18+/m0/s1.

What are the key properties of 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid?

2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid has a molecular weight of 529.50 g/mol, XLogP of 0.26, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(S)-[(2R,3R,4S)-3-acetamido-6-methoxycarbonyl-4-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethylideneamino]-3,4-dihydro-2H-pyran-2-yl]-[(4R)-2-oxo-1,3-dioxolan-4-yl]methoxy]acetic acid is sourced from PubChem (CID 159256707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).