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

C27H41NO10 — CID 66948420

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

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid (PubChem CID 66948420) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
• PubChem CID: 66948420
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid
• SMILES: CCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OCCC
• InChI: InChI=1S/C27H41NO10/c1-8-14-34-24(32)36-20-13-12-19(16-21(20)37-25(33)35-15-9-2)17-27(22(29)30,28-18(5)10-3)38-23(31)26(6,7)11-4/h12-13,16,18,28H,8-11,14-15,17H2,1-7H3,(H,29,30)/t18?,27-/m0/s1
• InChIKey: JQEILAKOBXUKDE-UEEDVJNSSA-N
• XLogP: 5.23
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.23
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': '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(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid (CID 66948420) is (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid is CCCOC(=O)Oc1ccc(C[C@](NC(C)CC)(OC(=O)C(C)(C)CC)C(=O)O)cc1OC(=O)OCCC.

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

The InChIKey is JQEILAKOBXUKDE-UEEDVJNSSA-N. The full InChI is InChI=1S/C27H41NO10/c1-8-14-34-24(32)36-20-13-12-19(16-21(20)37-25(33)35-15-9-2)17-27(22(29)30,28-18(5)10-3)38-23(31)26(6,7)11-4/h12-13,16,18,28H,8-11,14-15,17H2,1-7H3,(H,29,30)/t18?,27-/m0/s1.

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

(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.23, 15 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(propoxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(2,2-dimethylbutanoyloxy)propanoic acid is sourced from PubChem (CID 66948420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).