(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid

C27H41NO11 — CID 66950509

About (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (PubChem CID 66950509) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• PubChem CID: 66950509
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid
• SMILES: CC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C
• InChI: InChI=1S/C27H41NO11/c1-13(2)17(8)36-27(33)37-18(9)16(7)22(23(28)24(29)30)19-10-11-20(38-25(31)34-14(3)4)21(12-19)39-26(32)35-15(5)6/h10-18,22-23H,28H2,1-9H3,(H,29,30)/t16?,17?,18?,22?,23-/m0/s1
• InChIKey: FTPYKBCOOOURKD-OGANSGBLSA-N
• XLogP: 5.25
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
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-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid (CID 66950509) is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid is CC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC(C)C(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

The InChIKey is FTPYKBCOOOURKD-OGANSGBLSA-N. The full InChI is InChI=1S/C27H41NO11/c1-13(2)17(8)36-27(33)37-18(9)16(7)22(23(28)24(29)30)19-10-11-20(38-25(31)34-14(3)4)21(12-19)39-26(32)35-15(5)6/h10-18,22-23H,28H2,1-9H3,(H,29,30)/t16?,17?,18?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid?

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutan-2-yloxycarbonyloxy)hexanoic acid is sourced from PubChem (CID 66950509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).