ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate

C21H37NO6 — CID 142467709

IUPACethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
SMILESC#CCC(C)(C)OCCC(C)(C)OCCC(=O)ON(C)C(=O)CCC=O.CC
InChIInChI=1S/C19H31NO6.C2H6/c1-7-11-18(2,3)25-15-12-19(4,5)24-14-10-17(23)26-20(6)16(22)9-8-13-21;1-2/h1,13H,8-12,14-15H2,2-6H3;1-2H3
InChIKeyWGLPHQJGXVUBCD-UHFFFAOYSA-N
MW399.53 g/mol
LogP3.30
Rot. Bonds12

About ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate

ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate (PubChem CID 142467709) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate.

Molecular Properties

Compound Nameethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
PubChem CID142467709
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Nameethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate
SMILESC#CCC(C)(C)OCCC(C)(C)OCCC(=O)ON(C)C(=O)CCC=O.CC
InChIInChI=1S/C19H31NO6.C2H6/c1-7-11-18(2,3)25-15-12-19(4,5)24-14-10-17(23)26-20(6)16(22)9-8-13-21;1-2/h1,13H,8-12,14-15H2,2-6H3;1-2H3
InChIKeyWGLPHQJGXVUBCD-UHFFFAOYSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[methyl(4-oxobutanoyl)amino] 4-(dimethylamino)butanoate
CID 178100525
N-hydroperoxy-N-methyl-4-oxobutanamide
CID 172627097
4-(3-methoxy-3-methylbutoxy)-4-methylpent-1-yne
CID 130389054
[methyl(4-oxobutanoyl)amino] 5-(methylamino)-5-oxopentanoate
CID 167132145
[methyl(4-oxobutanoyl)amino] 3-(2-ethoxyethylamino)propanoate
CID 162740365
3,3-dimethyl-1-(2-methylpent-4-yn-2-yloxy)butane
CID 123970700
N-methyl-4-oxo-N-propoxybutanamide
CID 130192100
4-[2-methyl-4-(2-methylhept-6-en-2-yloxy)butan-2-yl]oxybutanal
CID 146246879
2-methyl-6-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxyoxane-3,4,5-triol
CID 155082504
[methyl(4-oxobutanoyl)amino] 1-formylcyclobutane-1-carboxylate
CID 144870608
1-O-(2,5-dioxopyrrolidin-1-yl) 11-O-[methyl(4-oxobutanoyl)amino] undecanedioate
CID 126540985
[methyl(4-oxobutanoyl)amino] 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]acetate
CID 163849011

Frequently Asked Questions

What is the IUPAC name of ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate?
The IUPAC name of ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate (CID 142467709) is ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate.
What is the SMILES notation for ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate?
The canonical SMILES for ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate is C#CCC(C)(C)OCCC(C)(C)OCCC(=O)ON(C)C(=O)CCC=O.CC.
What is the InChIKey of ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate?
The InChIKey is WGLPHQJGXVUBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO6.C2H6/c1-7-11-18(2,3)25-15-12-19(4,5)24-14-10-17(23)26-20(6)16(22)9-8-13-21;1-2/h1,13H,8-12,14-15H2,2-6H3;1-2H3.
What are the key properties of ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate?
ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate has a molecular weight of 399.53 g/mol, XLogP of 3.30, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[methyl(4-oxobutanoyl)amino] 3-[2-methyl-4-(2-methylpent-4-yn-2-yloxy)butan-2-yl]oxypropanoate is sourced from PubChem (CID 142467709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).