(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid

C28H43NO10 — CID 66950837

About (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid

(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid (PubChem CID 66950837) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
• PubChem CID: 66950837
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid
• SMILES: CCCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)CC)C(=O)O)cc1OC(=O)OCCCC
• InChI: InChI=1S/C28H43NO10/c1-7-11-15-35-26(33)37-22-14-13-21(17-23(22)38-27(34)36-16-12-8-2)18-28(25(31)32,29-20(6)10-4)39-24(30)19(5)9-3/h13-14,17,19-20,29H,7-12,15-16,18H2,1-6H3,(H,31,32)/t19?,20?,28-/m0/s1
• InChIKey: KVUWLNBJUSDHMP-DVZOKEKYSA-N
• XLogP: 5.62
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.62
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid (CID 66950837) is (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid is CCCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)CC)C(=O)O)cc1OC(=O)OCCCC.

What is the InChIKey of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid?

The InChIKey is KVUWLNBJUSDHMP-DVZOKEKYSA-N. The full InChI is InChI=1S/C28H43NO10/c1-7-11-15-35-26(33)37-22-14-13-21(17-23(22)38-27(34)36-16-12-8-2)18-28(25(31)32,29-20(6)10-4)39-24(30)19(5)9-3/h13-14,17,19-20,29H,7-12,15-16,18H2,1-6H3,(H,31,32)/t19?,20?,28-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid?

(2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid has a molecular weight of 553.65 g/mol, XLogP of 5.62, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(butoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2-methylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66950837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).