diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate

C25H35N3O8 — CID 101061388

About diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate

diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate (PubChem CID 101061388) has the molecular formula C25H35N3O8 and a molecular weight of 505.57 g/mol. Its IUPAC name is diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate
• PubChem CID: 101061388
• Molecular Formula: C25H35N3O8
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate
• SMILES: CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35N3O8/c1-7-34-22(31)18-19(23(32)35-8-2)28(18)21(30)15(3)26-20(29)17(14-16-12-10-9-11-13-16)27-24(33)36-25(4,5)6/h9-13,15,17-19H,7-8,14H2,1-6H3,(H,26,29)(H,27,33)/t15-,17-,18+,19+/m0/s1
• InChIKey: OAEFMOCHBJXDDP-GDAAHCPNSA-N
• XLogP: 1.33
• TPSA: 140.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate?

The IUPAC name of diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate (CID 101061388) is diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate.

What is the SMILES notation for diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate?

The canonical SMILES for diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate?

The InChIKey is OAEFMOCHBJXDDP-GDAAHCPNSA-N. The full InChI is InChI=1S/C25H35N3O8/c1-7-34-22(31)18-19(23(32)35-8-2)28(18)21(30)15(3)26-20(29)17(14-16-12-10-9-11-13-16)27-24(33)36-25(4,5)6/h9-13,15,17-19H,7-8,14H2,1-6H3,(H,26,29)(H,27,33)/t15-,17-,18+,19+/m0/s1.

What are the key properties of diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate?

diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate has a molecular weight of 505.57 g/mol, XLogP of 1.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (2R,3R)-1-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoyl]aziridine-2,3-dicarboxylate is sourced from PubChem (CID 101061388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).