(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid

C27H41NO11 — CID 66947926

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

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid (PubChem CID 66947926) has the molecular formula C27H41NO11 and a molecular weight of 555.62 g/mol. Its IUPAC name is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
• PubChem CID: 66947926
• Molecular Formula: C27H41NO11
• Molecular Weight: 555.62 g/mol
• Exact Mass: 555.27
• IUPAC Name: (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid
• SMILES: CCC(C)OC(=O)Oc1ccc(C(CC(C)OC(=O)OC(C)(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CC
• InChI: InChI=1S/C27H41NO11/c1-9-15(3)34-24(31)37-20-12-11-18(14-21(20)38-25(32)35-16(4)10-2)19(22(28)23(29)30)13-17(5)36-26(33)39-27(6,7)8/h11-12,14-17,19,22H,9-10,13,28H2,1-8H3,(H,29,30)/t15?,16?,17?,19?,22-/m0/s1
• InChIKey: DKKHGEQTLDTTAM-APGULLGXSA-N
• XLogP: 5.54
• TPSA: 169.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	555.62
LogP ≤ 5	5.54
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(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid?

The IUPAC name of (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid (CID 66947926) is (2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid.

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

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

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

The InChIKey is DKKHGEQTLDTTAM-APGULLGXSA-N. The full InChI is InChI=1S/C27H41NO11/c1-9-15(3)34-24(31)37-20-12-11-18(14-21(20)38-25(32)35-16(4)10-2)19(22(28)23(29)30)13-17(5)36-26(33)39-27(6,7)8/h11-12,14-17,19,22H,9-10,13,28H2,1-8H3,(H,29,30)/t15?,16?,17?,19?,22-/m0/s1.

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

(2S)-2-amino-3-[3,4-bis(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid has a molecular weight of 555.62 g/mol, XLogP of 5.54, 12 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(butan-2-yloxycarbonyloxy)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]hexanoic acid is sourced from PubChem (CID 66947926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).