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

C29H45NO10 — CID 66946957

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid (PubChem CID 66946957) has the molecular formula C29H45NO10 and a molecular weight of 567.68 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
• PubChem CID: 66946957
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid
• SMILES: CCCCCOC(=O)Oc1ccc(C(C(C)COC(=O)CCCC)[C@H](N)C(=O)O)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C29H45NO10/c1-5-8-11-16-36-28(34)39-22-15-14-21(18-23(22)40-29(35)37-17-12-9-6-2)25(26(30)27(32)33)20(4)19-38-24(31)13-10-7-3/h14-15,18,20,25-26H,5-13,16-17,19,30H2,1-4H3,(H,32,33)/t20?,25?,26-/m0/s1
• InChIKey: HZZILNUTBGKPRP-GMLZKYASSA-N
• XLogP: 5.96
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.96
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-pentanoyloxypentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid (CID 66946957) is (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid is CCCCCOC(=O)Oc1ccc(C(C(C)COC(=O)CCCC)[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-pentanoyloxypentanoic acid?

The InChIKey is HZZILNUTBGKPRP-GMLZKYASSA-N. The full InChI is InChI=1S/C29H45NO10/c1-5-8-11-16-36-28(34)39-22-15-14-21(18-23(22)40-29(35)37-17-12-9-6-2)25(26(30)27(32)33)20(4)19-38-24(31)13-10-7-3/h14-15,18,20,25-26H,5-13,16-17,19,30H2,1-4H3,(H,32,33)/t20?,25?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-4-methyl-5-pentanoyloxypentanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.96, 19 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-pentanoyloxypentanoic acid is sourced from PubChem (CID 66946957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).