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

C30H47NO10 — CID 66943908

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid (PubChem CID 66943908) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
• PubChem CID: 66943908
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid
• SMILES: CCCCCC(=O)OC(C)CC(c1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)[C@H](N)C(=O)O
• InChI: InChI=1S/C30H47NO10/c1-9-10-11-12-24(32)39-19(2)15-21(25(31)26(33)34)20-13-14-22(40-27(35)37-17-29(3,4)5)23(16-20)41-28(36)38-18-30(6,7)8/h13-14,16,19,21,25H,9-12,15,17-18,31H2,1-8H3,(H,33,34)/t19?,21?,25-/m0/s1
• InChIKey: GXCKXBMIRZMJBJ-AJPKXHFHSA-N
• XLogP: 6.21
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	6.21
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': 'Aliphatic_long_chain', '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]-5-hexanoyloxyhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid (CID 66943908) is (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid is CCCCCC(=O)OC(C)CC(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]-5-hexanoyloxyhexanoic acid?

The InChIKey is GXCKXBMIRZMJBJ-AJPKXHFHSA-N. The full InChI is InChI=1S/C30H47NO10/c1-9-10-11-12-24(32)39-19(2)15-21(25(31)26(33)34)20-13-14-22(40-27(35)37-17-29(3,4)5)23(16-20)41-28(36)38-18-30(6,7)8/h13-14,16,19,21,25H,9-12,15,17-18,31H2,1-8H3,(H,33,34)/t19?,21?,25-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-5-hexanoyloxyhexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.21, 14 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]-5-hexanoyloxyhexanoic acid is sourced from PubChem (CID 66943908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).