(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

C14H23NO8 — CID 10936520

About (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 10936520) has the molecular formula C14H23NO8 and a molecular weight of 333.34 g/mol. Its IUPAC name is (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 10936520
• Molecular Formula: C14H23NO8
• Molecular Weight: 333.34 g/mol
• Exact Mass: 333.14
• IUPAC Name: (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
• SMILES: COC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC)C(=O)O
• InChI: InChI=1S/C14H23NO8/c1-14(2,3)23-13(20)15(7-6-10(16)21-4)9(12(18)19)8-11(17)22-5/h9H,6-8H2,1-5H3,(H,18,19)/t9-/m0/s1
• InChIKey: XZOBNIRLXWJDDK-VIFPVBQESA-N
• XLogP: 0.80
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.34
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?

The IUPAC name of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 10936520) is (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is COC(=O)CCN(C(=O)OC(C)(C)C)[C@@H](CC(=O)OC)C(=O)O.

What is the InChIKey of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?

The InChIKey is XZOBNIRLXWJDDK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H23NO8/c1-14(2,3)23-13(20)15(7-6-10(16)21-4)9(12(18)19)8-11(17)22-5/h9H,6-8H2,1-5H3,(H,18,19)/t9-/m0/s1.

What are the key properties of (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid?

(2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 333.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methoxy-2-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 10936520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).