(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid

C28H43NO10 — CID 66946143

About (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (PubChem CID 66946143) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
• PubChem CID: 66946143
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid
• SMILES: CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C28H43NO10/c1-10-21(30)37-17(3)16(2)22(23(29)24(31)32)18-11-12-19(38-25(33)35-14-27(4,5)6)20(13-18)39-26(34)36-15-28(7,8)9/h11-13,16-17,22-23H,10,14-15,29H2,1-9H3,(H,31,32)/t16?,17?,22?,23-/m0/s1
• InChIKey: CEHSVQVVSVJYNS-MFVBDYKBSA-N
• XLogP: 5.28
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid (CID 66946143) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is CCC(=O)OC(C)C(C)C(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?

The InChIKey is CEHSVQVVSVJYNS-MFVBDYKBSA-N. The full InChI is InChI=1S/C28H43NO10/c1-10-21(30)37-17(3)16(2)22(23(29)24(31)32)18-11-12-19(38-25(33)35-14-27(4,5)6)20(13-18)39-26(34)36-15-28(7,8)9/h11-13,16-17,22-23H,10,14-15,29H2,1-9H3,(H,31,32)/t16?,17?,22?,23-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid?

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid has a molecular weight of 553.65 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-4-methyl-5-propanoyloxyhexanoic acid is sourced from PubChem (CID 66946143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).