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

C25H35NO10 — CID 66951443

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

(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid (PubChem CID 66951443) has the molecular formula C25H35NO10 and a molecular weight of 509.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
• PubChem CID: 66951443
• Molecular Formula: C25H35NO10
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.23
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid
• SMILES: CCOC(=O)Oc1ccc(C(CC(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC
• InChI: InChI=1S/C25H35NO10/c1-4-32-24(30)35-19-12-11-17(14-20(19)36-25(31)33-5-2)18(21(26)22(27)28)13-15(3)34-23(29)16-9-7-6-8-10-16/h11-12,14-16,18,21H,4-10,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m0/s1
• InChIKey: ZWNZKFLJXYZWJA-RVAKQSJFSA-N
• XLogP: 4.15
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	4.15
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(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid (CID 66951443) is (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid.

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

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid is CCOC(=O)Oc1ccc(C(CC(C)OC(=O)C2CCCCC2)[C@H](N)C(=O)O)cc1OC(=O)OCC.

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

The InChIKey is ZWNZKFLJXYZWJA-RVAKQSJFSA-N. The full InChI is InChI=1S/C25H35NO10/c1-4-32-24(30)35-19-12-11-17(14-20(19)36-25(31)33-5-2)18(21(26)22(27)28)13-15(3)34-23(29)16-9-7-6-8-10-16/h11-12,14-16,18,21H,4-10,13,26H2,1-3H3,(H,27,28)/t15?,18?,21-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid has a molecular weight of 509.55 g/mol, XLogP of 4.15, 11 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(ethoxycarbonyloxy)phenyl]-5-(cyclohexanecarbonyloxy)hexanoic acid is sourced from PubChem (CID 66951443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).