ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid

C18H26FmNO6- — CID 166481792

IUPACethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
SMILESCC.CC(C)(C)OC(=O)COc1ccc(CC(N[C-]=O)C(=O)O)cc1.[Fm]
InChIInChI=1S/C16H20NO6.C2H6.Fm/c1-16(2,3)23-14(19)9-22-12-6-4-11(5-7-12)8-13(15(20)21)17-10-18;1-2;/h4-7,13H,8-9H2,1-3H3,(H,17,18)(H,20,21);1-2H3;/q-1;;
InChIKeySQVCDSLHTBZBPC-UHFFFAOYSA-N
MW609.41 g/mol
LogP2.09
Rot. Bonds8

About ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid

ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid (PubChem CID 166481792) has the molecular formula C18H26FmNO6- and a molecular weight of 609.41 g/mol. Its IUPAC name is ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid.

Molecular Properties

Compound Nameethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
PubChem CID166481792
Molecular FormulaC18H26FmNO6-
Molecular Weight609.41 g/mol
Exact Mass609.27
IUPAC Nameethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid
SMILESCC.CC(C)(C)OC(=O)COc1ccc(CC(N[C-]=O)C(=O)O)cc1.[Fm]
InChIInChI=1S/C16H20NO6.C2H6.Fm/c1-16(2,3)23-14(19)9-22-12-6-4-11(5-7-12)8-13(15(20)21)17-10-18;1-2;/h4-7,13H,8-9H2,1-3H3,(H,17,18)(H,20,21);1-2H3;/q-1;;
InChIKeySQVCDSLHTBZBPC-UHFFFAOYSA-N
XLogP2.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.41
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
(2S)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 59910020
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
methyl (2S)-2-[(4-cyanobenzoyl)amino]-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoate
CID 57214197
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-octadecoxyphenyl)propanoic acid
CID 10554304
(2R)-3-[4-(2-ethoxyethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 150928139
(2S)-3-(4-dodecoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 164575720
3-[4-(cyclohexa-1,3-dien-1-ylmethoxy)phenyl]-2-(oxomethylamino)propanoic acid;fermium
CID 168915522
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013

Frequently Asked Questions

What is the IUPAC name of ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid?
The IUPAC name of ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid (CID 166481792) is ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid.
What is the SMILES notation for ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid?
The canonical SMILES for ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid is CC.CC(C)(C)OC(=O)COc1ccc(CC(N[C-]=O)C(=O)O)cc1.[Fm].
What is the InChIKey of ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid?
The InChIKey is SQVCDSLHTBZBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20NO6.C2H6.Fm/c1-16(2,3)23-14(19)9-22-12-6-4-11(5-7-12)8-13(15(20)21)17-10-18;1-2;/h4-7,13H,8-9H2,1-3H3,(H,17,18)(H,20,21);1-2H3;/q-1;;.
What are the key properties of ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid?
ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid has a molecular weight of 609.41 g/mol, XLogP of 2.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;fermium;3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-2-(oxomethylamino)propanoic acid is sourced from PubChem (CID 166481792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).