2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide

C18H21N3O5 — CID 140677967

About 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide

2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide (PubChem CID 140677967) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide.

Molecular Properties

• Compound Name: 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide
• PubChem CID: 140677967
• Molecular Formula: C18H21N3O5
• Molecular Weight: 359.38 g/mol
• Exact Mass: 359.15
• IUPAC Name: 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide
• SMILES: CC(C)(N)[C@@H](C(=O)NO)c1cc(C#CC#C[C@H](O)CO)ccc1C(N)=O
• InChI: InChI=1S/C18H21N3O5/c1-18(2,20)15(17(25)21-26)14-9-11(7-8-13(14)16(19)24)5-3-4-6-12(23)10-22/h7-9,12,15,22-23,26H,10,20H2,1-2H3,(H2,19,24)(H,21,25)/t12-,15+/m0/s1
• InChIKey: CPMYYYSEKVPJEH-SWLSCSKDSA-N
• XLogP: -1.18
• TPSA: 158.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	359.38
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide?

The IUPAC name of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide (CID 140677967) is 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide.

What is the SMILES notation for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide?

The canonical SMILES for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide is CC(C)(N)[C@@H](C(=O)NO)c1cc(C#CC#C[C@H](O)CO)ccc1C(N)=O.

What is the InChIKey of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide?

The InChIKey is CPMYYYSEKVPJEH-SWLSCSKDSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-18(2,20)15(17(25)21-26)14-9-11(7-8-13(14)16(19)24)5-3-4-6-12(23)10-22/h7-9,12,15,22-23,26H,10,20H2,1-2H3,(H2,19,24)(H,21,25)/t12-,15+/m0/s1.

What are the key properties of 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide?

2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide has a molecular weight of 359.38 g/mol, XLogP of -1.18, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(5S)-5,6-dihydroxyhexa-1,3-diynyl]benzamide is sourced from PubChem (CID 140677967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).