1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

C27H40N2O12 — CID 159525028

About 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid

1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 159525028) has the molecular formula C27H40N2O12 and a molecular weight of 584.62 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• PubChem CID: 159525028
• Molecular Formula: C27H40N2O12
• Molecular Weight: 584.62 g/mol
• Exact Mass: 584.26
• IUPAC Name: 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
• SMILES: COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1
• InChI: InChI=1S/C17H23NO6.C10H17NO6/c1-17(2,3)24-16(21)18-13(10-14(19)22-4)15(20)23-11-12-8-6-5-7-9-12;1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h5-9,13H,10-11H2,1-4H3,(H,18,21);6H,5H2,1-4H3,(H,11,15)(H,13,14)/t13-;6-/m00/s1
• InChIKey: MCGYAOWPMOQCNG-HIBAQLOWSA-N
• XLogP: 2.71
• TPSA: 192.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.62
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The IUPAC name of 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 159525028) is 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

What is the SMILES notation for 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The canonical SMILES for 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)O.COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OCc1ccccc1.

What is the InChIKey of 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

The InChIKey is MCGYAOWPMOQCNG-HIBAQLOWSA-N. The full InChI is InChI=1S/C17H23NO6.C10H17NO6/c1-17(2,3)24-16(21)18-13(10-14(19)22-4)15(20)23-11-12-8-6-5-7-9-12;1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h5-9,13H,10-11H2,1-4H3,(H,18,21);6H,5H2,1-4H3,(H,11,15)(H,13,14)/t13-;6-/m00/s1.

What are the key properties of 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?

1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 584.62 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 159525028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).