[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

C30H45NO11 — CID 90780838

About [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate

[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (PubChem CID 90780838) has the molecular formula C30H45NO11 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

Molecular Properties

• Compound Name: [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• PubChem CID: 90780838
• Molecular Formula: C30H45NO11
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.30
• IUPAC Name: [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
• SMILES: C[C@H](OC(=O)OC1CCCCC1)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C30H45NO11/c1-18(19(2)37-26(33)38-21-12-10-9-11-13-21)36-25(32)22(31)16-20-14-15-23(39-27(34)41-29(3,4)5)24(17-20)40-28(35)42-30(6,7)8/h14-15,17-19,21-22H,9-13,16,31H2,1-8H3/t18-,19-,22-/m0/s1
• InChIKey: WEBAALZHUUBOOV-IPJJNNNSSA-N
• XLogP: 5.99
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The IUPAC name of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate (CID 90780838) is [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate.

What is the SMILES notation for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The canonical SMILES for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is C[C@H](OC(=O)OC1CCCCC1)[C@H](C)OC(=O)[C@@H](N)Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1.

What is the InChIKey of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

The InChIKey is WEBAALZHUUBOOV-IPJJNNNSSA-N. The full InChI is InChI=1S/C30H45NO11/c1-18(19(2)37-26(33)38-21-12-10-9-11-13-21)36-25(32)22(31)16-20-14-15-23(39-27(34)41-29(3,4)5)24(17-20)40-28(35)42-30(6,7)8/h14-15,17-19,21-22H,9-13,16,31H2,1-8H3/t18-,19-,22-/m0/s1.

What are the key properties of [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate?

[(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate has a molecular weight of 595.69 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-3-cyclohexyloxycarbonyloxybutan-2-yl] (2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate is sourced from PubChem (CID 90780838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).