[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate

C29H45NO10 — CID 91420260

About [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate (PubChem CID 91420260) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate
• PubChem CID: 91420260
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate
• SMILES: CC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C(C)C(C)C)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C29H45NO10/c1-16(2)14-35-28(33)39-24-11-10-22(13-25(24)40-29(34)36-15-17(3)4)12-23(30)27(32)38-21(9)20(8)37-26(31)19(7)18(5)6/h10-11,13,16-21,23H,12,14-15,30H2,1-9H3/t19?,20-,21-,23-/m0/s1
• InChIKey: YRXCOOKRTJQJKB-AZJXCBEJSA-N
• XLogP: 5.05
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
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 [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate?

The IUPAC name of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate (CID 91420260) is [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate.

What is the SMILES notation for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate?

The canonical SMILES for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate is CC(C)COC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)[C@H](C)OC(=O)C(C)C(C)C)cc1OC(=O)OCC(C)C.

What is the InChIKey of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate?

The InChIKey is YRXCOOKRTJQJKB-AZJXCBEJSA-N. The full InChI is InChI=1S/C29H45NO10/c1-16(2)14-35-28(33)39-24-11-10-22(13-25(24)40-29(34)36-15-17(3)4)12-23(30)27(32)38-21(9)20(8)37-26(31)19(7)18(5)6/h10-11,13,16-21,23H,12,14-15,30H2,1-9H3/t19?,20-,21-,23-/m0/s1.

What are the key properties of [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate?

[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate has a molecular weight of 567.68 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl] 2,3-dimethylbutanoate is sourced from PubChem (CID 91420260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).