(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid

C17H29NO6 — CID 122216769

About (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid

(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid (PubChem CID 122216769) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
• PubChem CID: 122216769
• Molecular Formula: C17H29NO6
• Molecular Weight: 343.42 g/mol
• Exact Mass: 343.20
• IUPAC Name: (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
• SMILES: C=CC[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H29NO6/c1-8-9-11(13(19)20)10-12(14(21)23-16(2,3)4)18-15(22)24-17(5,6)7/h8,11-12H,1,9-10H2,2-7H3,(H,18,22)(H,19,20)/t11-,12+/m1/s1
• InChIKey: IMYKDVPKWOAUBB-NEPJUHHUSA-N
• XLogP: 2.89
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.42
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid?

The IUPAC name of (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid (CID 122216769) is (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid.

What is the SMILES notation for (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid?

The canonical SMILES for (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid is C=CC[C@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid?

The InChIKey is IMYKDVPKWOAUBB-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H29NO6/c1-8-9-11(13(19)20)10-12(14(21)23-16(2,3)4)18-15(22)24-17(5,6)7/h8,11-12H,1,9-10H2,2-7H3,(H,18,22)(H,19,20)/t11-,12+/m1/s1.

What are the key properties of (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid?

(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid has a molecular weight of 343.42 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid is sourced from PubChem (CID 122216769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).