(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid

C31H49NO10 — CID 66951048

About (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid (PubChem CID 66951048) has the molecular formula C31H49NO10 and a molecular weight of 595.73 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
• PubChem CID: 66951048
• Molecular Formula: C31H49NO10
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.34
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid
• SMILES: CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C31H49NO10/c1-8-10-12-16-38-29(36)41-23-15-14-22(18-24(23)42-30(37)39-17-13-11-9-2)26(27(32)28(34)35)20(3)21(4)40-25(33)19-31(5,6)7/h14-15,18,20-21,26-27H,8-13,16-17,19,32H2,1-7H3,(H,34,35)/t20?,21?,26?,27-/m0/s1
• InChIKey: QHYISGCERREQIN-DMBFXVCFSA-N
• XLogP: 6.60
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	6.60
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]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid (CID 66951048) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid is CCCCCOC(=O)Oc1ccc(C(C(C)C(C)OC(=O)CC(C)(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]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid?

The InChIKey is QHYISGCERREQIN-DMBFXVCFSA-N. The full InChI is InChI=1S/C31H49NO10/c1-8-10-12-16-38-29(36)41-23-15-14-22(18-24(23)42-30(37)39-17-13-11-9-2)26(27(32)28(34)35)20(3)21(4)40-25(33)19-31(5,6)7/h14-15,18,20-21,26-27H,8-13,16-17,19,32H2,1-7H3,(H,34,35)/t20?,21?,26?,27-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid has a molecular weight of 595.73 g/mol, XLogP of 6.60, 17 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]-5-(3,3-dimethylbutanoyloxy)-4-methylhexanoic acid is sourced from PubChem (CID 66951048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).