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

C31H49NO11 — CID 90951996

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

(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (PubChem CID 90951996) has the molecular formula C31H49NO11 and a molecular weight of 611.73 g/mol. Its IUPAC name is (2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• PubChem CID: 90951996
• Molecular Formula: C31H49NO11
• Molecular Weight: 611.73 g/mol
• Exact Mass: 611.33
• IUPAC Name: (2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid
• SMILES: CCCC(C)OC(=O)Oc1ccc(C[C@](N)(C(=O)O)[C@H](C)[C@H](C)OC(=O)OC(C)(C)CC)cc1OC(=O)OC(C)CCC
• InChI: InChI=1S/C31H49NO11/c1-10-13-19(4)38-27(35)41-24-16-15-23(17-25(24)42-28(36)39-20(5)14-11-2)18-31(32,26(33)34)21(6)22(7)40-29(37)43-30(8,9)12-3/h15-17,19-22H,10-14,18,32H2,1-9H3,(H,33,34)/t19?,20?,21-,22+,31-/m1/s1
• InChIKey: NQKGFPQVACNSFY-VOOLPEHCSA-N
• XLogP: 6.79
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	611.73
LogP ≤ 5	6.79
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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid?

The IUPAC name of (2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid (CID 90951996) is (2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid.

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

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

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

The InChIKey is NQKGFPQVACNSFY-VOOLPEHCSA-N. The full InChI is InChI=1S/C31H49NO11/c1-10-13-19(4)38-27(35)41-24-16-15-23(17-25(24)42-28(36)39-20(5)14-11-2)18-31(32,26(33)34)21(6)22(7)40-29(37)43-30(8,9)12-3/h15-17,19-22H,10-14,18,32H2,1-9H3,(H,33,34)/t19?,20?,21-,22+,31-/m1/s1.

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

(2R,3S,4S)-2-amino-2-[[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid has a molecular weight of 611.73 g/mol, XLogP of 6.79, 16 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(pentan-2-yloxycarbonyloxy)phenyl]methyl]-3-methyl-4-(2-methylbutan-2-yloxycarbonyloxy)pentanoic acid is sourced from PubChem (CID 90951996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).