(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

C30H47NO10 — CID 66947362

About (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid

(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (PubChem CID 66947362) has the molecular formula C30H47NO10 and a molecular weight of 581.70 g/mol. Its IUPAC name is (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.

Molecular Properties

• Compound Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
• PubChem CID: 66947362
• Molecular Formula: C30H47NO10
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.32
• IUPAC Name: (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid
• SMILES: CCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)O
• InChI: InChI=1S/C30H47NO10/c1-8-9-21(6)26(32)39-22(7)17-30(31,27(33)34)18-23-10-11-24(40-28(35)37-14-12-19(2)3)25(16-23)41-29(36)38-15-13-20(4)5/h10-11,16,19-22H,8-9,12-15,17-18,31H2,1-7H3,(H,33,34)/t21?,22-,30?/m0/s1
• InChIKey: ABTZHNKRGJNFIC-YLVHXASLSA-N
• XLogP: 5.89
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	5.89
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 (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?

The IUPAC name of (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid (CID 66947362) is (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid.

What is the SMILES notation for (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?

The canonical SMILES for (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is CCCC(C)C(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)O.

What is the InChIKey of (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?

The InChIKey is ABTZHNKRGJNFIC-YLVHXASLSA-N. The full InChI is InChI=1S/C30H47NO10/c1-8-9-21(6)26(32)39-22(7)17-30(31,27(33)34)18-23-10-11-24(40-28(35)37-14-12-19(2)3)25(16-23)41-29(36)38-15-13-20(4)5/h10-11,16,19-22H,8-9,12-15,17-18,31H2,1-7H3,(H,33,34)/t21?,22-,30?/m0/s1.

What are the key properties of (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid?

(4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid has a molecular weight of 581.70 g/mol, XLogP of 5.89, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoic acid is sourced from PubChem (CID 66947362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).