(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid

C22H31NO11 — CID 66944076

About (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 66944076) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 66944076
• Molecular Formula: C22H31NO11
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(=O)OC
• InChI: InChI=1S/C22H31NO11/c1-12(2)14(4)32-21(28)31-13(3)10-22(23,18(24)25)11-15-7-8-16(33-19(26)29-5)17(9-15)34-20(27)30-6/h7-9,12-14H,10-11,23H2,1-6H3,(H,24,25)/t13-,14?,22?/m0/s1
• InChIKey: CGMUIGWQRFFNKD-QSLFRCLVSA-N
• XLogP: 3.28
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 66944076) is (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is COC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)C(C)C)C(=O)O)cc1OC(=O)OC.

What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The InChIKey is CGMUIGWQRFFNKD-QSLFRCLVSA-N. The full InChI is InChI=1S/C22H31NO11/c1-12(2)14(4)32-21(28)31-13(3)10-22(23,18(24)25)11-15-7-8-16(33-19(26)29-5)17(9-15)34-20(27)30-6/h7-9,12-14H,10-11,23H2,1-6H3,(H,24,25)/t13-,14?,22?/m0/s1.

What are the key properties of (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

(4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 485.49 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(methoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 66944076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).