2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene

C20H32N2O6S — CID 71188092

IUPAC2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene
SMILESCCOC(=O)C(C)(C)CCCCCCc1ccc(O)c(N(CC(N)=O)S(=O)O)c1
InChIInChI=1S/C20H32N2O6S/c1-4-28-19(25)20(2,3)12-8-6-5-7-9-15-10-11-17(23)16(13-15)22(29(26)27)14-18(21)24/h10-11,13,23H,4-9,12,14H2,1-3H3,(H2,21,24)(H,26,27)
InChIKeyKRHGDJVDZMPHJZ-UHFFFAOYSA-N
MW428.55 g/mol
LogP2.90
Rot. Bonds13

About 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene

2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene (PubChem CID 71188092) has the molecular formula C20H32N2O6S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene
PubChem CID71188092
Molecular FormulaC20H32N2O6S
Molecular Weight428.55 g/mol
Exact Mass428.20
IUPAC Name2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene
SMILESCCOC(=O)C(C)(C)CCCCCCc1ccc(O)c(N(CC(N)=O)S(=O)O)c1
InChIInChI=1S/C20H32N2O6S/c1-4-28-19(25)20(2,3)12-8-6-5-7-9-15-10-11-17(23)16(13-15)22(29(26)27)14-18(21)24/h10-11,13,23H,4-9,12,14H2,1-3H3,(H2,21,24)(H,26,27)
InChIKeyKRHGDJVDZMPHJZ-UHFFFAOYSA-N
XLogP2.90
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[4-(5-ethoxy-4,4-dimethyl-5-oxopentyl)phenyl]-2,2-dimethylpentanoate
CID 15721442
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
7-[3-(5-carboxy-5-methylhexyl)-4-hydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155596139
3-(3,4-dihydroxyphenyl)propyl 2,2-dimethylbutanoate
CID 22895335
2,2-bis(7-ethoxy-6,6-dimethyl-7-oxoheptyl)propanedioic acid
CID 162400182
ethyl 6-[3-[1-methoxy-8-(sulfamoylmethyl)-6H-benzo[c]chromen-6-yl]phenyl]-2,2-dimethylhexanoate
CID 18188935
ethyl 2-[4-[3-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]propyl]phenyl]-2-methylpropanoate
CID 70583800
7-[3-(6-carboxy-6-methylheptyl)phenyl]-2,2-dimethylheptanoic acid
CID 155770738
7-[2-(5-carboxy-5-methylhexyl)-3,4,6-trihydroxyphenyl]-2,2-dimethylheptanoic acid
CID 155770784
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
CID 54379044

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene (CID 71188092) is 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene is CCOC(=O)C(C)(C)CCCCCCc1ccc(O)c(N(CC(N)=O)S(=O)O)c1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene?
The InChIKey is KRHGDJVDZMPHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O6S/c1-4-28-19(25)20(2,3)12-8-6-5-7-9-15-10-11-17(23)16(13-15)22(29(26)27)14-18(21)24/h10-11,13,23H,4-9,12,14H2,1-3H3,(H2,21,24)(H,26,27).
What are the key properties of 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene?
2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene has a molecular weight of 428.55 g/mol, XLogP of 2.90, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-sulfinoamino]-4-(8-ethoxy-7,7-dimethyl-8-oxooctyl)-1-hydroxybenzene is sourced from PubChem (CID 71188092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).