(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid

C24H35NO11 — CID 66945049

About (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid

(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid (PubChem CID 66945049) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
• PubChem CID: 66945049
• Molecular Formula: C24H35NO11
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid
• SMILES: CC(C)OC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)OC(C)C)C(=O)O)cc1OC(=O)OC(C)C
• InChI: InChI=1S/C24H35NO11/c1-13(2)31-21(28)34-16(7)11-24(25,20(26)27)12-17-8-9-18(35-22(29)32-14(3)4)19(10-17)36-23(30)33-15(5)6/h8-10,13-16H,11-12,25H2,1-7H3,(H,26,27)/t16-,24?/m0/s1
• InChIKey: DOBBTJWANXHPEB-FXIRQEPWSA-N
• XLogP: 4.20
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.20
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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid (CID 66945049) is (4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid.

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

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

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

The InChIKey is DOBBTJWANXHPEB-FXIRQEPWSA-N. The full InChI is InChI=1S/C24H35NO11/c1-13(2)31-21(28)34-16(7)11-24(25,20(26)27)12-17-8-9-18(35-22(29)32-14(3)4)19(10-17)36-23(30)33-15(5)6/h8-10,13-16H,11-12,25H2,1-7H3,(H,26,27)/t16-,24?/m0/s1.

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

(4S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid has a molecular weight of 513.54 g/mol, XLogP of 4.20, 11 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(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-propan-2-yloxycarbonyloxypentanoic acid is sourced from PubChem (CID 66945049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).