(2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one

C46H81N3O16 — CID 158317107

About (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one

(2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one (PubChem CID 158317107) has the molecular formula C46H81N3O16 and a molecular weight of 932.16 g/mol. Its IUPAC name is (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one.

Molecular Properties

• Compound Name: (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one
• PubChem CID: 158317107
• Molecular Formula: C46H81N3O16
• Molecular Weight: 932.16 g/mol
• Exact Mass: 931.56
• IUPAC Name: (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one
• SMILES: CC(=O)N[C@@H](CCC(=O)CCCOCCC(=O)C(C)C)C(=O)O.CC(=O)N[C@@H](CCC(=O)NCCOCCOCCC(=O)C(C)C)C(=O)O.CCC(=O)CCCOCCC(=O)C(C)(C)C
• InChI: InChI=1S/C17H30N2O7.C16H27NO6.C13H24O3/c1-12(2)15(21)6-8-25-10-11-26-9-7-18-16(22)5-4-14(17(23)24)19-13(3)20;1-11(2)15(20)8-10-23-9-4-5-13(19)6-7-14(16(21)22)17-12(3)18;1-5-11(14)7-6-9-16-10-8-12(15)13(2,3)4/h12,14H,4-11H2,1-3H3,(H,18,22)(H,19,20)(H,23,24);11,14H,4-10H2,1-3H3,(H,17,18)(H,21,22);5-10H2,1-4H3/t2*14-;/m00./s1
• InChIKey: GOJVNGJXXSOEOF-VJOCCTOCSA-N
• XLogP: 4.23
• TPSA: 284.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.16
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one?

The IUPAC name of (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one (CID 158317107) is (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one.

What is the SMILES notation for (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one?

The canonical SMILES for (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one is CC(=O)N[C@@H](CCC(=O)CCCOCCC(=O)C(C)C)C(=O)O.CC(=O)N[C@@H](CCC(=O)NCCOCCOCCC(=O)C(C)C)C(=O)O.CCC(=O)CCCOCCC(=O)C(C)(C)C.

What is the InChIKey of (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one?

The InChIKey is GOJVNGJXXSOEOF-VJOCCTOCSA-N. The full InChI is InChI=1S/C17H30N2O7.C16H27NO6.C13H24O3/c1-12(2)15(21)6-8-25-10-11-26-9-7-18-16(22)5-4-14(17(23)24)19-13(3)20;1-11(2)15(20)8-10-23-9-4-5-13(19)6-7-14(16(21)22)17-12(3)18;1-5-11(14)7-6-9-16-10-8-12(15)13(2,3)4/h12,14H,4-11H2,1-3H3,(H,18,22)(H,19,20)(H,23,24);11,14H,4-10H2,1-3H3,(H,17,18)(H,21,22);5-10H2,1-4H3/t2*14-;/m00./s1.

What are the key properties of (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one?

(2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one has a molecular weight of 932.16 g/mol, XLogP of 4.23, 36 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-5-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethylamino]-5-oxopentanoic acid;(2S)-2-acetamido-8-(4-methyl-3-oxopentoxy)-5-oxooctanoic acid;4,4-dimethyl-1-(4-oxohexoxy)pentan-3-one is sourced from PubChem (CID 158317107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).