6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

C60H93N3O19 — CID 159705126

IUPAC6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H33NO9.C22H35NO8.C16H25NO2/c1-21(2,3)20(29)30-10-11-7-8-13(12(9-11)23-22(4,5)6)31-19-16(26)14(24)15(25)17(32-19)18(27)28;1-21(2,3)20(28)29-11-12-7-8-14(13(9-12)23-22(4,5)6)30-19-18(27)17(26)16(25)15(10-24)31-19;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h7-9,14-17,19,23-26H,10H2,1-6H3,(H,27,28);7-9,15-19,23-27H,10-11H2,1-6H3;7-10,17H,11H2,1-6H3
InChIKeyMYCONLWLAREHKE-UHFFFAOYSA-N
MW1160.41 g/mol
LogP6.41
Rot. Bonds15

About 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate

6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 159705126) has the molecular formula C60H93N3O19 and a molecular weight of 1160.41 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
PubChem CID159705126
Molecular FormulaC60H93N3O19
Molecular Weight1160.41 g/mol
Exact Mass1159.64
IUPAC Name6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C22H33NO9.C22H35NO8.C16H25NO2/c1-21(2,3)20(29)30-10-11-7-8-13(12(9-11)23-22(4,5)6)31-19-16(26)14(24)15(25)17(32-19)18(27)28;1-21(2,3)20(28)29-11-12-7-8-14(13(9-12)23-22(4,5)6)30-19-18(27)17(26)16(25)15(10-24)31-19;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h7-9,14-17,19,23-26H,10H2,1-6H3,(H,27,28);7-9,15-19,23-27H,10-11H2,1-6H3;7-10,17H,11H2,1-6H3
InChIKeyMYCONLWLAREHKE-UHFFFAOYSA-N
XLogP6.41
TPSA330.82 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001160.41
LogP ≤ 56.41
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,5-dihydroxy-4-methyloxane-2-carboxylic acid;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;methane
CID 165108003
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;1-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]benzene;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 160620667
N-tert-butyl-4-(2,2-dimethylpropyl)aniline;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline;2-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[2-(2,2-dimethylpropyl)-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 158144617
(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylbutanoyloxymethyl)-2-(2,2-dimethylpropanoylamino)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 126512015
2-[[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-(tert-butylamino)-4-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid;N-tert-butyl-4-[(2-methylpropan-2-yl)oxymethyl]aniline
CID 158524721
(2S,4S,5R,6S)-6-[2-acetamido-4-(acetyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163663105
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-(2,2-dimethylpropyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 157307076
3,4,5-trihydroxy-6-[4-(2-methylpropanoyloxymethyl)-2-(propan-2-ylamino)phenoxy]oxane-2-carboxylic acid
CID 170415577
(2S,3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-(methylamino)propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;ethane
CID 142280922
2-[2-[2-(disulfanyl)propan-2-ylamino]-4-[(2-methylpropan-2-yl)oxymethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134565057
6-[2-(ethylamino)-4-[[hydroxy(methoxy)phosphoryl]oxymethyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 129098470
3,4,5-trihydroxy-6-[4-(hydroxymethyl)-2-(sulfanylamino)phenoxy]oxane-2-carboxylic acid
CID 144871108

Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate (CID 159705126) is 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is CC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(C(=O)O)C(O)C(O)C1O.CC(C)(C)Nc1cc(COC(=O)C(C)(C)C)ccc1OC1OC(CO)C(O)C(O)C1O.CC(C)(C)Nc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is MYCONLWLAREHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO9.C22H35NO8.C16H25NO2/c1-21(2,3)20(29)30-10-11-7-8-13(12(9-11)23-22(4,5)6)31-19-16(26)14(24)15(25)17(32-19)18(27)28;1-21(2,3)20(28)29-11-12-7-8-14(13(9-12)23-22(4,5)6)30-19-18(27)17(26)16(25)15(10-24)31-19;1-15(2,3)14(18)19-11-12-7-9-13(10-8-12)17-16(4,5)6/h7-9,14-17,19,23-26H,10H2,1-6H3,(H,27,28);7-9,15-19,23-27H,10-11H2,1-6H3;7-10,17H,11H2,1-6H3.
What are the key properties of 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate?
6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 1160.41 g/mol, XLogP of 6.41, 15 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-4-(2,2-dimethylpropanoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;[4-(tert-butylamino)phenyl]methyl 2,2-dimethylpropanoate;[3-(tert-butylamino)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 159705126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).