2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide

C16H32N4O8 — CID 90354128

IUPAC2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide
SMILESCC(C)(/N=N/C(C)(C)C(=O)NC(CCO)C(O)O)C(=O)NC(CCO)C(O)O
InChIInChI=1S/C16H32N4O8/c1-15(2,13(27)17-9(5-7-21)11(23)24)19-20-16(3,4)14(28)18-10(6-8-22)12(25)26/h9-12,21-26H,5-8H2,1-4H3,(H,17,27)(H,18,28)/b20-19+
InChIKeyRYOOMHZXUNVCGB-FMQUCBEESA-N
MW408.45 g/mol
LogP-2.65
Rot. Bonds12

About 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide

2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide (PubChem CID 90354128) has the molecular formula C16H32N4O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide.

Molecular Properties

Compound Name2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide
PubChem CID90354128
Molecular FormulaC16H32N4O8
Molecular Weight408.45 g/mol
Exact Mass408.22
IUPAC Name2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide
SMILESCC(C)(/N=N/C(C)(C)C(=O)NC(CCO)C(O)O)C(=O)NC(CCO)C(O)O
InChIInChI=1S/C16H32N4O8/c1-15(2,13(27)17-9(5-7-21)11(23)24)19-20-16(3,4)14(28)18-10(6-8-22)12(25)26/h9-12,21-26H,5-8H2,1-4H3,(H,17,27)(H,18,28)/b20-19+
InChIKeyRYOOMHZXUNVCGB-FMQUCBEESA-N
XLogP-2.65
TPSA204.30 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 5-2.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide?
The IUPAC name of 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide (CID 90354128) is 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide.
What is the SMILES notation for 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide?
The canonical SMILES for 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide is CC(C)(/N=N/C(C)(C)C(=O)NC(CCO)C(O)O)C(=O)NC(CCO)C(O)O.
What is the InChIKey of 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide?
The InChIKey is RYOOMHZXUNVCGB-FMQUCBEESA-N. The full InChI is InChI=1S/C16H32N4O8/c1-15(2,13(27)17-9(5-7-21)11(23)24)19-20-16(3,4)14(28)18-10(6-8-22)12(25)26/h9-12,21-26H,5-8H2,1-4H3,(H,17,27)(H,18,28)/b20-19+.
What are the key properties of 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide?
2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide has a molecular weight of 408.45 g/mol, XLogP of -2.65, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[2-methyl-1-oxo-1-(1,1,4-trihydroxybutan-2-ylamino)propan-2-yl]diazenyl]-N-(1,1,4-trihydroxybutan-2-yl)propanamide is sourced from PubChem (CID 90354128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).