4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane

C89H165N7O23 — CID 167632907

IUPAC4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane
SMILESC.C=CCOC(=O)CC(N)CC(C)C(=O)OCCCC(C)(C)C.CC(C)(C)CCCOC(=O)C(C)(C)N.CC(C)(C)CCCOC(=O)C(N)C(C)(C)C.CC(CC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C17H31NO4.C16H24N2O5.C16H29NO5.C15H27NO5.C13H27NO2.C11H23NO2.CH4/c1-6-9-21-15(19)12-14(18)11-13(2)16(20)22-10-7-8-17(3,4)5;1-11(15(22)23-9-5-8-16(2,3)4)17-12(19)10-18-13(20)6-7-14(18)21;1-11(14(19)20)7-8-13(18)17-12(2)15(21)22-10-6-9-16(3,4)5;1-10(13(18)19)9-12(17)16-11(2)14(20)21-8-6-7-15(3,4)5;1-12(2,3)8-7-9-16-11(15)10(14)13(4,5)6;1-10(2,3)7-6-8-14-9(13)11(4,5)12;/h6,13-14H,1,7-12,18H2,2-5H3;6-7,11H,5,8-10H2,1-4H3,(H,17,19);11-12H,6-10H2,1-5H3,(H,17,18)(H,19,20);10-11H,6-9H2,1-5H3,(H,16,17)(H,18,19);10H,7-9,14H2,1-6H3;6-8,12H2,1-5H3;1H4
InChIKeyOBHAAXDNLUXAMB-UHFFFAOYSA-N
MW1701.32 g/mol
LogP13.41
Rot. Bonds42

About 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane

4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane (PubChem CID 167632907) has the molecular formula C89H165N7O23 and a molecular weight of 1701.32 g/mol. Its IUPAC name is 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane.

Molecular Properties

Compound Name4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane
PubChem CID167632907
Molecular FormulaC89H165N7O23
Molecular Weight1701.32 g/mol
Exact Mass1700.20
IUPAC Name4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane
SMILESC.C=CCOC(=O)CC(N)CC(C)C(=O)OCCCC(C)(C)C.CC(C)(C)CCCOC(=O)C(C)(C)N.CC(C)(C)CCCOC(=O)C(N)C(C)(C)C.CC(CC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)OCCCC(C)(C)C
InChIInChI=1S/C17H31NO4.C16H24N2O5.C16H29NO5.C15H27NO5.C13H27NO2.C11H23NO2.CH4/c1-6-9-21-15(19)12-14(18)11-13(2)16(20)22-10-7-8-17(3,4)5;1-11(15(22)23-9-5-8-16(2,3)4)17-12(19)10-18-13(20)6-7-14(18)21;1-11(14(19)20)7-8-13(18)17-12(2)15(21)22-10-6-9-16(3,4)5;1-10(13(18)19)9-12(17)16-11(2)14(20)21-8-6-7-15(3,4)5;1-12(2,3)8-7-9-16-11(15)10(14)13(4,5)6;1-10(2,3)7-6-8-14-9(13)11(4,5)12;/h6,13-14H,1,7-12,18H2,2-5H3;6-7,11H,5,8-10H2,1-4H3,(H,17,19);11-12H,6-10H2,1-5H3,(H,17,18)(H,19,20);10-11H,6-9H2,1-5H3,(H,16,17)(H,18,19);10H,7-9,14H2,1-6H3;6-8,12H2,1-5H3;1H4
InChIKeyOBHAAXDNLUXAMB-UHFFFAOYSA-N
XLogP13.41
TPSA461.44 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001701.32
LogP ≤ 513.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane?
The IUPAC name of 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane (CID 167632907) is 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane.
What is the SMILES notation for 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane?
The canonical SMILES for 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane is C.C=CCOC(=O)CC(N)CC(C)C(=O)OCCCC(C)(C)C.CC(C)(C)CCCOC(=O)C(C)(C)N.CC(C)(C)CCCOC(=O)C(N)C(C)(C)C.CC(CC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(CCC(=O)NC(C)C(=O)OCCCC(C)(C)C)C(=O)O.CC(NC(=O)CN1C(=O)C=CC1=O)C(=O)OCCCC(C)(C)C.
What is the InChIKey of 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane?
The InChIKey is OBHAAXDNLUXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4.C16H24N2O5.C16H29NO5.C15H27NO5.C13H27NO2.C11H23NO2.CH4/c1-6-9-21-15(19)12-14(18)11-13(2)16(20)22-10-7-8-17(3,4)5;1-11(15(22)23-9-5-8-16(2,3)4)17-12(19)10-18-13(20)6-7-14(18)21;1-11(14(19)20)7-8-13(18)17-12(2)15(21)22-10-6-9-16(3,4)5;1-10(13(18)19)9-12(17)16-11(2)14(20)21-8-6-7-15(3,4)5;1-12(2,3)8-7-9-16-11(15)10(14)13(4,5)6;1-10(2,3)7-6-8-14-9(13)11(4,5)12;/h6,13-14H,1,7-12,18H2,2-5H3;6-7,11H,5,8-10H2,1-4H3,(H,17,19);11-12H,6-10H2,1-5H3,(H,17,18)(H,19,20);10-11H,6-9H2,1-5H3,(H,16,17)(H,18,19);10H,7-9,14H2,1-6H3;6-8,12H2,1-5H3;1H4.
What are the key properties of 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane?
4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane has a molecular weight of 1701.32 g/mol, XLogP of 13.41, 42 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-4-oxobutanoic acid;5-[[1-(4,4-dimethylpentoxy)-1-oxopropan-2-yl]amino]-2-methyl-5-oxopentanoic acid;4,4-dimethylpentyl 2-amino-3,3-dimethylbutanoate;4,4-dimethylpentyl 2-amino-2-methylpropanoate;4,4-dimethylpentyl 2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoate;1-O-(4,4-dimethylpentyl) 6-O-prop-2-enyl 4-amino-2-methylhexanedioate;methane is sourced from PubChem (CID 167632907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).