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

C29H45NO11 — CID 91274078

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

(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 91274078) has the molecular formula C29H45NO11 and a molecular weight of 583.68 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 91274078
• Molecular Formula: C29H45NO11
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.30
• IUPAC Name: (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CCC(C)OC(=O)Oc1ccc(C[C@](N)(C(=O)O)[C@H](C)[C@H](C)OC(=O)OC(C)C(C)C)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C29H45NO11/c1-10-17(5)36-26(33)40-23-13-12-22(14-24(23)41-27(34)37-18(6)11-2)15-29(30,25(31)32)19(7)21(9)39-28(35)38-20(8)16(3)4/h12-14,16-21H,10-11,15,30H2,1-9H3,(H,31,32)/t17?,18?,19-,20?,21+,29-/m1/s1
• InChIKey: GOPPWCFYTZAQPJ-DTXLDLFSSA-N
• XLogP: 5.86
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	5.86
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 (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 91274078) is (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is GOPPWCFYTZAQPJ-DTXLDLFSSA-N. The full InChI is InChI=1S/C29H45NO11/c1-10-17(5)36-26(33)40-23-13-12-22(14-24(23)41-27(34)37-18(6)11-2)15-29(30,25(31)32)19(7)21(9)39-28(35)38-20(8)16(3)4/h12-14,16-21H,10-11,15,30H2,1-9H3,(H,31,32)/t17?,18?,19-,20?,21+,29-/m1/s1.

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

(2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 583.68 g/mol, XLogP of 5.86, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-2-amino-2-[[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(3-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 91274078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).