[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate

C27H41NO10 — CID 91420115

About [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate

[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate (PubChem CID 91420115) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate
• PubChem CID: 91420115
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC[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/C27H41NO10/c1-10-16(2)22(29)33-15-17(3)34-23(30)19(28)13-18-11-12-20(35-24(31)37-26(4,5)6)21(14-18)36-25(32)38-27(7,8)9/h11-12,14,16-17,19H,10,13,15,28H2,1-9H3/t16?,17-,19-/m0/s1
• InChIKey: ORKBMMHLRNSEGM-SJQFFEKCSA-N
• XLogP: 4.71
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.71
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)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate?

The IUPAC name of [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate (CID 91420115) is [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate.

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

The canonical SMILES for [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate is CCC(C)C(=O)OC[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)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate?

The InChIKey is ORKBMMHLRNSEGM-SJQFFEKCSA-N. The full InChI is InChI=1S/C27H41NO10/c1-10-16(2)22(29)33-15-17(3)34-23(30)19(28)13-18-11-12-20(35-24(31)37-26(4,5)6)21(14-18)36-25(32)38-27(7,8)9/h11-12,14,16-17,19H,10,13,15,28H2,1-9H3/t16?,17-,19-/m0/s1.

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

[(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate has a molecular weight of 539.62 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-amino-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]oxypropyl] 2-methylbutanoate is sourced from PubChem (CID 91420115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).