(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

C25H37NO11 — CID 66946764

About (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (PubChem CID 66946764) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
• PubChem CID: 66946764
• Molecular Formula: C25H37NO11
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid
• SMILES: CC(C)OC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C
• InChI: InChI=1S/C25H37NO11/c1-13(2)33-23(30)35-17-10-9-16(11-18(17)36-24(31)34-14(3)4)19(20(26)21(27)28)15(5)12-32-22(29)37-25(6,7)8/h9-11,13-15,19-20H,12,26H2,1-8H3,(H,27,28)/t15?,19?,20-/m0/s1
• InChIKey: GPUYZKWNBFEPDS-OAAAQFAESA-N
• XLogP: 4.62
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.62
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid (CID 66946764) is (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is CC(C)OC(=O)Oc1ccc(C(C(C)COC(=O)OC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)C.

What is the InChIKey of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?

The InChIKey is GPUYZKWNBFEPDS-OAAAQFAESA-N. The full InChI is InChI=1S/C25H37NO11/c1-13(2)33-23(30)35-17-10-9-16(11-18(17)36-24(31)34-14(3)4)19(20(26)21(27)28)15(5)12-32-22(29)37-25(6,7)8/h9-11,13-15,19-20H,12,26H2,1-8H3,(H,27,28)/t15?,19?,20-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid?

(2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid has a molecular weight of 527.57 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyloxy]pentanoic acid is sourced from PubChem (CID 66946764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).