(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride

C27H34ClNO10 — CID 66952117

About (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride

(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride (PubChem CID 66952117) has the molecular formula C27H34ClNO10 and a molecular weight of 568.02 g/mol. Its IUPAC name is (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
• PubChem CID: 66952117
• Molecular Formula: C27H34ClNO10
• Molecular Weight: 568.02 g/mol
• Exact Mass: 567.19
• IUPAC Name: (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride
• SMILES: CC(C)OC(=O)Oc1ccc(C([C@H](N)C(=O)O)[C@@H](C)COC(=O)c2ccccc2)cc1OC(=O)OC(C)C.Cl
• InChI: InChI=1S/C27H33NO10.ClH/c1-15(2)35-26(32)37-20-12-11-19(13-21(20)38-27(33)36-16(3)4)22(23(28)24(29)30)17(5)14-34-25(31)18-9-7-6-8-10-18;/h6-13,15-17,22-23H,14,28H2,1-5H3,(H,29,30);1H/t17-,22?,23-;/m0./s1
• InChIKey: QVOMBKJOPGMNKZ-GEFAYXIMSA-N
• XLogP: 4.94
• TPSA: 160.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.02
LogP ≤ 5	4.94
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,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride?

The IUPAC name of (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride (CID 66952117) is (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride.

What is the SMILES notation for (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride?

The canonical SMILES for (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride is CC(C)OC(=O)Oc1ccc(C([C@H](N)C(=O)O)[C@@H](C)COC(=O)c2ccccc2)cc1OC(=O)OC(C)C.Cl.

What is the InChIKey of (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride?

The InChIKey is QVOMBKJOPGMNKZ-GEFAYXIMSA-N. The full InChI is InChI=1S/C27H33NO10.ClH/c1-15(2)35-26(32)37-20-12-11-19(13-21(20)38-27(33)36-16(3)4)22(23(28)24(29)30)17(5)14-34-25(31)18-9-7-6-8-10-18;/h6-13,15-17,22-23H,14,28H2,1-5H3,(H,29,30);1H/t17-,22?,23-;/m0./s1.

What are the key properties of (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride?

(2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride has a molecular weight of 568.02 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-2-amino-5-benzoyloxy-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methylpentanoic acid;hydrochloride is sourced from PubChem (CID 66952117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).