(2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C23H41N3O9 — CID 150796173

About (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 150796173) has the molecular formula C23H41N3O9 and a molecular weight of 503.59 g/mol. Its IUPAC name is (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• PubChem CID: 150796173
• Molecular Formula: C23H41N3O9
• Molecular Weight: 503.59 g/mol
• Exact Mass: 503.28
• IUPAC Name: (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H41N3O9/c1-21(2,3)33-16(27)11-10-15(18(30)34-22(4,5)6)25-19(31)24-13-12-14(17(28)29)26-20(32)35-23(7,8)9/h14-15H,10-13H2,1-9H3,(H,26,32)(H,28,29)(H2,24,25,31)/t14-,15-/m0/s1
• InChIKey: KEWPOFJSCDMMNL-GJZGRUSLSA-N
• XLogP: 2.49
• TPSA: 169.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.59
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The IUPAC name of (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 150796173) is (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

What is the SMILES notation for (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The canonical SMILES for (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CC(C)(C)OC(=O)CC[C@H](NC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

The InChIKey is KEWPOFJSCDMMNL-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H41N3O9/c1-21(2,3)33-16(27)11-10-15(18(30)34-22(4,5)6)25-19(31)24-13-12-14(17(28)29)26-20(32)35-23(7,8)9/h14-15H,10-13H2,1-9H3,(H,26,32)(H,28,29)(H2,24,25,31)/t14-,15-/m0/s1.

What are the key properties of (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?

(2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 503.59 g/mol, XLogP of 2.49, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 150796173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).