4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid

C29H42N2O4S — CID 149080973

About 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid

4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid (PubChem CID 149080973) has the molecular formula C29H42N2O4S and a molecular weight of 514.73 g/mol. Its IUPAC name is 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid.

Molecular Properties

• Compound Name: 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid
• PubChem CID: 149080973
• Molecular Formula: C29H42N2O4S
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.29
• IUPAC Name: 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC(C(=O)O)c1ccccc1)C(=O)CN
• InChI: InChI=1S/C29H42N2O4S/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-17-36-20-26(27(32)19-30)31-28(33)18-25(29(34)35)24-14-6-5-7-15-24/h5-7,10,12,14-16,25-26H,8-9,11,13,17-20,30H2,1-4H3,(H,31,33)(H,34,35)/b22-12+,23-16+/t25?,26-/m0/s1
• InChIKey: QQHXVPGOWHRTLM-FOKACHAHSA-N
• XLogP: 5.41
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid?

The IUPAC name of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid (CID 149080973) is 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid.

What is the SMILES notation for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid?

The canonical SMILES for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)CC(C(=O)O)c1ccccc1)C(=O)CN.

What is the InChIKey of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid?

The InChIKey is QQHXVPGOWHRTLM-FOKACHAHSA-N. The full InChI is InChI=1S/C29H42N2O4S/c1-21(2)10-8-11-22(3)12-9-13-23(4)16-17-36-20-26(27(32)19-30)31-28(33)18-25(29(34)35)24-14-6-5-7-15-24/h5-7,10,12,14-16,25-26H,8-9,11,13,17-20,30H2,1-4H3,(H,31,33)(H,34,35)/b22-12+,23-16+/t25?,26-/m0/s1.

What are the key properties of 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid?

4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid has a molecular weight of 514.73 g/mol, XLogP of 5.41, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-4-amino-3-oxo-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylbutan-2-yl]amino]-4-oxo-2-phenylbutanoic acid is sourced from PubChem (CID 149080973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).