(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

C18H31N3O10 — CID 122185465

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (PubChem CID 122185465) has the molecular formula C18H31N3O10 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
• PubChem CID: 122185465
• Molecular Formula: C18H31N3O10
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.20
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
• SMILES: CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NC(C)(C)C)O1
• InChI: InChI=1S/C18H31N3O10/c1-8(22)20-11-9(23)6-18(30-5,16(28)29)31-13(11)12(25)10(24)7-19-14(26)15(27)21-17(2,3)4/h9-13,23-25H,6-7H2,1-5H3,(H,19,26)(H,20,22)(H,21,27)(H,28,29)/t9-,10+,11+,12+,13+,18+/m0/s1
• InChIKey: BYTYKRNMAZIGES-IKBLULHLSA-N
• XLogP: -3.18
• TPSA: 203.75 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid (CID 122185465) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)C(=O)NC(C)(C)C)O1.

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?

The InChIKey is BYTYKRNMAZIGES-IKBLULHLSA-N. The full InChI is InChI=1S/C18H31N3O10/c1-8(22)20-11-9(23)6-18(30-5,16(28)29)31-13(11)12(25)10(24)7-19-14(26)15(27)21-17(2,3)4/h9-13,23-25H,6-7H2,1-5H3,(H,19,26)(H,20,22)(H,21,27)(H,28,29)/t9-,10+,11+,12+,13+,18+/m0/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid has a molecular weight of 449.46 g/mol, XLogP of -3.18, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-[[2-(tert-butylamino)-2-oxoacetyl]amino]-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 122185465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).