(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid

C27H41NO11 — CID 66950514

About (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid (PubChem CID 66950514) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
• PubChem CID: 66950514
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid
• SMILES: CCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)(OC(=O)OC(C)C(C)C)C(=O)O
• InChI: InChI=1S/C27H41NO11/c1-10-18(8)28-27(23(29)30,39-26(33)36-19(9)15(2)3)14-20-11-12-21(37-24(31)34-16(4)5)22(13-20)38-25(32)35-17(6)7/h11-13,15-19,28H,10,14H2,1-9H3,(H,29,30)/t18?,19?,27-/m0/s1
• InChIKey: KQSZIPSWRMVGQM-BNXSYVIRSA-N
• XLogP: 5.44
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid (CID 66950514) is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid is CCC(C)N[C@@](Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1)(OC(=O)OC(C)C(C)C)C(=O)O.

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

The InChIKey is KQSZIPSWRMVGQM-BNXSYVIRSA-N. The full InChI is InChI=1S/C27H41NO11/c1-10-18(8)28-27(23(29)30,39-26(33)36-19(9)15(2)3)14-20-11-12-21(37-24(31)34-16(4)5)22(13-20)38-25(32)35-17(6)7/h11-13,15-19,28H,10,14H2,1-9H3,(H,29,30)/t18?,19?,27-/m0/s1.

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

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-(butan-2-ylamino)-2-(3-methylbutan-2-yloxycarbonyloxy)propanoic acid is sourced from PubChem (CID 66950514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).