ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate

C30H41NO8 — CID 11642400

About ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate

ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate (PubChem CID 11642400) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate
• PubChem CID: 11642400
• Molecular Formula: C30H41NO8
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.28
• IUPAC Name: ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate
• SMILES: COC(=O)[C@H](Cc1ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H41NO8/c1-28(2,3)37-25(33)23(26(34)38-29(4,5)6)21-16-15-18(19-13-11-12-14-20(19)21)17-22(24(32)36-10)31-27(35)39-30(7,8)9/h11-16,22-23H,17H2,1-10H3,(H,31,35)/t22-/m0/s1
• InChIKey: JEYUAZYYORZPAP-QFIPXVFZSA-N
• XLogP: 5.22
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate?

The IUPAC name of ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate (CID 11642400) is ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate.

What is the SMILES notation for ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate?

The canonical SMILES for ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate is COC(=O)[C@H](Cc1ccc(C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c2ccccc12)NC(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate?

The InChIKey is JEYUAZYYORZPAP-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H41NO8/c1-28(2,3)37-25(33)23(26(34)38-29(4,5)6)21-16-15-18(19-13-11-12-14-20(19)21)17-22(24(32)36-10)31-27(35)39-30(7,8)9/h11-16,22-23H,17H2,1-10H3,(H,31,35)/t22-/m0/s1.

What are the key properties of ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate?

ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate has a molecular weight of 543.66 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]naphthalen-1-yl]propanedioate is sourced from PubChem (CID 11642400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).