diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate

C16H23NO11 — CID 54749013

About diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate

diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (PubChem CID 54749013) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.

Molecular Properties

• Compound Name: diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
• PubChem CID: 54749013
• Molecular Formula: C16H23NO11
• Molecular Weight: 405.36 g/mol
• Exact Mass: 405.13
• IUPAC Name: diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
• SMILES: CCOC(=O)CC[C@H](NC(=O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O)C(=O)OCC
• InChI: InChI=1S/C16H23NO11/c1-3-25-10(20)6-5-8(14(22)26-4-2)17-16(24)28-13-11(21)12(9(19)7-18)27-15(13)23/h8-9,12,18-19,21H,3-7H2,1-2H3,(H,17,24)/t8-,9-,12+/m0/s1
• InChIKey: RZALBKREMMIUMH-HOTUBEGUSA-N
• XLogP: -0.96
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.36
LogP ≤ 5	-0.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?

The IUPAC name of diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (CID 54749013) is diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.

What is the SMILES notation for diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?

The canonical SMILES for diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)OC1=C(O)[C@@H]([C@@H](O)CO)OC1=O)C(=O)OCC.

What is the InChIKey of diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?

The InChIKey is RZALBKREMMIUMH-HOTUBEGUSA-N. The full InChI is InChI=1S/C16H23NO11/c1-3-25-10(20)6-5-8(14(22)26-4-2)17-16(24)28-13-11(21)12(9(19)7-18)27-15(13)23/h8-9,12,18-19,21H,3-7H2,1-2H3,(H,17,24)/t8-,9-,12+/m0/s1.

What are the key properties of diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?

diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate has a molecular weight of 405.36 g/mol, XLogP of -0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2S)-2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is sourced from PubChem (CID 54749013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).