(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid

C30H47NO10 — CID 66946869

About (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid (PubChem CID 66946869) 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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
• PubChem CID: 66946869
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid
• SMILES: CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C30H47NO10/c1-7-9-11-15-37-29(35)40-23-14-13-22(18-24(23)41-30(36)38-16-12-10-8-2)26(27(31)28(33)34)20(5)21(6)39-25(32)17-19(3)4/h13-14,18-21,26-27H,7-12,15-17,31H2,1-6H3,(H,33,34)/t20?,21?,26?,27-/m0/s1
• InChIKey: QYFOJMCXWFCNEV-DMBFXVCFSA-N
• XLogP: 6.21
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• 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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid (CID 66946869) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid.

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

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

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

The InChIKey is QYFOJMCXWFCNEV-DMBFXVCFSA-N. The full InChI is InChI=1S/C30H47NO10/c1-7-9-11-15-37-29(35)40-23-14-13-22(18-24(23)41-30(36)38-16-12-10-8-2)26(27(31)28(33)34)20(5)21(6)39-25(32)17-19(3)4/h13-14,18-21,26-27H,7-12,15-17,31H2,1-6H3,(H,33,34)/t20?,21?,26?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid has a molecular weight of 581.70 g/mol, XLogP of 6.21, 18 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(pentoxycarbonyloxy)phenyl]-4-methyl-5-(3-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66946869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).