[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate

C28H43NO10 — CID 66948073

About [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate

[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate (PubChem CID 66948073) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate.

Molecular Properties

• Compound Name: [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
• PubChem CID: 66948073
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate
• SMILES: CCC(C)OC(=O)Oc1cc(C[C@](N)(CCOC(=O)CCC(C)C)C(=O)OC)ccc1OC(=O)O[C@@H](C)CC
• InChI: InChI=1S/C28H43NO10/c1-8-19(5)36-26(32)38-22-12-11-21(16-23(22)39-27(33)37-20(6)9-2)17-28(29,25(31)34-7)14-15-35-24(30)13-10-18(3)4/h11-12,16,18-20H,8-10,13-15,17,29H2,1-7H3/t19-,20?,28+/m0/s1
• InChIKey: RMMSWJFGXVWEJB-VTAFDLAVSA-N
• XLogP: 5.10
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.10
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 [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate?

The IUPAC name of [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate (CID 66948073) is [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate.

What is the SMILES notation for [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate?

The canonical SMILES for [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate is CCC(C)OC(=O)Oc1cc(C[C@](N)(CCOC(=O)CCC(C)C)C(=O)OC)ccc1OC(=O)O[C@@H](C)CC.

What is the InChIKey of [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate?

The InChIKey is RMMSWJFGXVWEJB-VTAFDLAVSA-N. The full InChI is InChI=1S/C28H43NO10/c1-8-19(5)36-26(32)38-22-12-11-21(16-23(22)39-27(33)37-20(6)9-2)17-28(29,25(31)34-7)14-15-35-24(30)13-10-18(3)4/h11-12,16,18-20H,8-10,13-15,17,29H2,1-7H3/t19-,20?,28+/m0/s1.

What are the key properties of [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate?

[(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate has a molecular weight of 553.65 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-amino-3-[[3-butan-2-yloxycarbonyloxy-4-[(2S)-butan-2-yl]oxycarbonyloxyphenyl]methyl]-4-methoxy-4-oxobutyl] 4-methylpentanoate is sourced from PubChem (CID 66948073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).