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

C27H41NO10 — CID 66945006

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

methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate (PubChem CID 66945006) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
• PubChem CID: 66945006
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
• SMILES: CCCC(C)C(=O)OC(C)C[C@@](N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)OC
• InChI: InChI=1S/C27H41NO10/c1-9-10-18(6)23(29)36-19(7)14-27(28,24(30)33-8)15-20-11-12-21(37-25(31)34-16(2)3)22(13-20)38-26(32)35-17(4)5/h11-13,16-19H,9-10,14-15,28H2,1-8H3/t18?,19?,27-/m1/s1
• InChIKey: HWASOFPVUJAJQI-AVEQNKPZSA-N
• XLogP: 4.71
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• 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 methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate (CID 66945006) is methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate.

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

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate is CCCC(C)C(=O)OC(C)C[C@@](N)(Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)C(=O)OC.

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

The InChIKey is HWASOFPVUJAJQI-AVEQNKPZSA-N. The full InChI is InChI=1S/C27H41NO10/c1-9-10-18(6)23(29)36-19(7)14-27(28,24(30)33-8)15-20-11-12-21(37-25(31)34-16(2)3)22(13-20)38-26(32)35-17(4)5/h11-13,16-19H,9-10,14-15,28H2,1-8H3/t18?,19?,27-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate has a molecular weight of 539.62 g/mol, XLogP of 4.71, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 66945006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).