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

C29H45NO10 — CID 66945362

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

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (PubChem CID 66945362) 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(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
• PubChem CID: 66945362
• Molecular Formula: C29H45NO10
• Molecular Weight: 567.68 g/mol
• Exact Mass: 567.30
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid
• SMILES: CC(C)CCOC(=O)Oc1ccc(C(CC(C)OC(=O)CC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OCCC(C)C
• InChI: InChI=1S/C29H45NO10/c1-17(2)10-12-36-28(34)39-23-9-8-21(16-24(23)40-29(35)37-13-11-18(3)4)22(26(30)27(32)33)15-20(7)38-25(31)14-19(5)6/h8-9,16-20,22,26H,10-15,30H2,1-7H3,(H,32,33)/t20?,22?,26-/m0/s1
• InChIKey: CRSDJWNDGBPQTM-UXNJHFGPSA-N
• XLogP: 5.67
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.68
LogP ≤ 5	5.67
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 (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid (CID 66945362) is (2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid.

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

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

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

The InChIKey is CRSDJWNDGBPQTM-UXNJHFGPSA-N. The full InChI is InChI=1S/C29H45NO10/c1-17(2)10-12-36-28(34)39-23-9-8-21(16-24(23)40-29(35)37-13-11-18(3)4)22(26(30)27(32)33)15-20(7)38-25(31)14-19(5)6/h8-9,16-20,22,26H,10-15,30H2,1-7H3,(H,32,33)/t20?,22?,26-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid has a molecular weight of 567.68 g/mol, XLogP of 5.67, 16 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(3-methylbutoxycarbonyloxy)phenyl]-5-(3-methylbutanoyloxy)hexanoic acid is sourced from PubChem (CID 66945362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).