(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid

C69H126N12O48 — CID 158637319

About (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid

(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid (PubChem CID 158637319) has the molecular formula C69H126N12O48 and a molecular weight of 1891.80 g/mol. Its IUPAC name is (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid
• PubChem CID: 158637319
• Molecular Formula: C69H126N12O48
• Molecular Weight: 1891.80 g/mol
• Exact Mass: 1890.78
• IUPAC Name: (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid
• SMILES: CC(C)(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H](C)OOO.CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H](C)OOO.C[C@@H](OOO)OC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C13H24N2O8.2C12H22N2O8.2C11H20N2O8.C10H18N2O8/c1-7(22-23-20)21-12(19)10(13(2,3)4)15-9(16)6-5-8(14)11(17)18;1-12(2,3)9(11(18)20-6-21-22-19)14-8(15)5-4-7(13)10(16)17;1-6(2)10(12(18)20-7(3)21-22-19)14-9(15)5-4-8(13)11(16)17;1-6(2)9(11(17)19-5-20-21-18)13-8(14)4-3-7(12)10(15)16;1-3-8(11(17)19-6(2)20-21-18)13-9(14)5-4-7(12)10(15)16;1-2-7(10(16)18-5-19-20-17)12-8(13)4-3-6(11)9(14)15/h7-8,10,20H,5-6,14H2,1-4H3,(H,15,16)(H,17,18);7,9,19H,4-6,13H2,1-3H3,(H,14,15)(H,16,17);6-8,10,19H,4-5,13H2,1-3H3,(H,14,15)(H,16,17);6-7,9,18H,3-5,12H2,1-2H3,(H,13,14)(H,15,16);6-8,18H,3-5,12H2,1-2H3,(H,13,14)(H,15,16);6-7,17H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-,8+,10-;7-,9+;7-,8+,10+;7-,9-;6-,7+,8+;6-,7-/m101010/s1
• InChIKey: HZXWRWJFLKGSTQ-QKYVQDAZSA-N
• XLogP: -3.10
• TPSA: 944.46 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 48
• Rotatable Bonds: 58
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1891.80
LogP ≤ 5	-3.10
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid?

The IUPAC name of (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid (CID 158637319) is (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid.

What is the SMILES notation for (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid?

The canonical SMILES for (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid is CC(C)(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H](C)OOO.CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)OCOOO.CC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O[C@@H](C)OOO.C[C@@H](OOO)OC(=O)[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(C)(C)C.

What is the InChIKey of (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid?

The InChIKey is HZXWRWJFLKGSTQ-QKYVQDAZSA-N. The full InChI is InChI=1S/C13H24N2O8.2C12H22N2O8.2C11H20N2O8.C10H18N2O8/c1-7(22-23-20)21-12(19)10(13(2,3)4)15-9(16)6-5-8(14)11(17)18;1-12(2,3)9(11(18)20-6-21-22-19)14-8(15)5-4-7(13)10(16)17;1-6(2)10(12(18)20-7(3)21-22-19)14-9(15)5-4-8(13)11(16)17;1-6(2)9(11(17)19-5-20-21-18)13-8(14)4-3-7(12)10(15)16;1-3-8(11(17)19-6(2)20-21-18)13-9(14)5-4-7(12)10(15)16;1-2-7(10(16)18-5-19-20-17)12-8(13)4-3-6(11)9(14)15/h7-8,10,20H,5-6,14H2,1-4H3,(H,15,16)(H,17,18);7,9,19H,4-6,13H2,1-3H3,(H,14,15)(H,16,17);6-8,10,19H,4-5,13H2,1-3H3,(H,14,15)(H,16,17);6-7,9,18H,3-5,12H2,1-2H3,(H,13,14)(H,15,16);6-8,18H,3-5,12H2,1-2H3,(H,13,14)(H,15,16);6-7,17H,2-5,11H2,1H3,(H,12,13)(H,14,15)/t7-,8+,10-;7-,9+;7-,8+,10+;7-,9-;6-,7+,8+;6-,7-/m101010/s1.

What are the key properties of (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid?

(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid has a molecular weight of 1891.80 g/mol, XLogP of -3.10, 58 rotatable bonds, 24 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3,3-dimethyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-[[(2S)-3-methyl-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]-5-oxopentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-[(1R)-1-(trioxidanyl)ethoxy]butan-2-yl]amino]pentanoic acid;(2S)-2-amino-5-oxo-5-[[(2S)-1-oxo-1-(trioxidanylmethoxy)butan-2-yl]amino]pentanoic acid is sourced from PubChem (CID 158637319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).