(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene

C68H96N2O16 — CID 161395590

IUPAC(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene
SMILESCC.CC(C)(C)c1ccc(O)c(O)c1.CO.CO.Cc1ccc(CC(CC(=O)C(Cc2ccc(O)c(O)c2)NC(=O)C(Cc2ccc(O)c(O)c2)CC(C)(C)C)C(=O)C(C)(C)C)cc1O.Cc1ccccc1.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C38H49NO8.C10H14O2.C9H11NO4.C7H8.C2H6.2CH4O/c1-22-8-9-23(17-31(22)42)14-26(35(46)38(5,6)7)20-32(43)28(16-25-11-13-30(41)34(45)19-25)39-36(47)27(21-37(2,3)4)15-24-10-12-29(40)33(44)18-24;1-10(2,3)7-4-5-8(11)9(12)6-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-7-5-3-2-4-6-7;3*1-2/h8-13,17-19,26-28,40-42,44-45H,14-16,20-21H2,1-7H3,(H,39,47);4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14);2-6H,1H3;1-2H3;2*2H,1H3/t;;6-;;;;/m..0..../s1
InChIKeyVTOAZCCPTBPLGH-JHXFBICOSA-N
MW1197.51 g/mol
LogP10.96
Rot. Bonds16

About (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene (PubChem CID 161395590) has the molecular formula C68H96N2O16 and a molecular weight of 1197.51 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene
PubChem CID161395590
Molecular FormulaC68H96N2O16
Molecular Weight1197.51 g/mol
Exact Mass1196.68
IUPAC Name(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene
SMILESCC.CC(C)(C)c1ccc(O)c(O)c1.CO.CO.Cc1ccc(CC(CC(=O)C(Cc2ccc(O)c(O)c2)NC(=O)C(Cc2ccc(O)c(O)c2)CC(C)(C)C)C(=O)C(C)(C)C)cc1O.Cc1ccccc1.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C38H49NO8.C10H14O2.C9H11NO4.C7H8.C2H6.2CH4O/c1-22-8-9-23(17-31(22)42)14-26(35(46)38(5,6)7)20-32(43)28(16-25-11-13-30(41)34(45)19-25)39-36(47)27(21-37(2,3)4)15-24-10-12-29(40)33(44)18-24;1-10(2,3)7-4-5-8(11)9(12)6-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-7-5-3-2-4-6-7;3*1-2/h8-13,17-19,26-28,40-42,44-45H,14-16,20-21H2,1-7H3,(H,39,47);4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14);2-6H,1H3;1-2H3;2*2H,1H3/t;;6-;;;;/m..0..../s1
InChIKeyVTOAZCCPTBPLGH-JHXFBICOSA-N
XLogP10.96
TPSA349.09 Ų
H-Bond Donors14
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.51
LogP ≤ 510.96
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene with MolForge

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Related Compounds

(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;(2S)-2-(hydroxyamino)-3-phenylpropanoic acid
CID 87689118
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanoic acid
CID 161196928
(4S)-2,2,6,6-tetramethyl-4-[(4-phenylphenyl)methyl]heptan-3-one
CID 163649343
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
CID 175932180
CID 175932180
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
[[4-[2-[[1-amino-6-[(4-ethylbenzoyl)amino]-1-oxohexan-2-yl]carbamoyl]-5-[[2-(3,4-dihydroxyphenyl)acetyl]amino]-4-oxo-6-phenylhexyl]phenyl]-difluoromethyl]phosphonic acid
CID 159394462
4-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-2-methylbutanoic acid
CID 80537759

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene?
The IUPAC name of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene (CID 161395590) is (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene.
What is the SMILES notation for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene?
The canonical SMILES for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene is CC.CC(C)(C)c1ccc(O)c(O)c1.CO.CO.Cc1ccc(CC(CC(=O)C(Cc2ccc(O)c(O)c2)NC(=O)C(Cc2ccc(O)c(O)c2)CC(C)(C)C)C(=O)C(C)(C)C)cc1O.Cc1ccccc1.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene?
The InChIKey is VTOAZCCPTBPLGH-JHXFBICOSA-N. The full InChI is InChI=1S/C38H49NO8.C10H14O2.C9H11NO4.C7H8.C2H6.2CH4O/c1-22-8-9-23(17-31(22)42)14-26(35(46)38(5,6)7)20-32(43)28(16-25-11-13-30(41)34(45)19-25)39-36(47)27(21-37(2,3)4)15-24-10-12-29(40)33(44)18-24;1-10(2,3)7-4-5-8(11)9(12)6-7;10-6(9(13)14)3-5-1-2-7(11)8(12)4-5;1-7-5-3-2-4-6-7;3*1-2/h8-13,17-19,26-28,40-42,44-45H,14-16,20-21H2,1-7H3,(H,39,47);4-6,11-12H,1-3H3;1-2,4,6,11-12H,3,10H2,(H,13,14);2-6H,1H3;1-2H3;2*2H,1H3/t;;6-;;;;/m..0..../s1.
What are the key properties of (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene?
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene has a molecular weight of 1197.51 g/mol, XLogP of 10.96, 16 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;4-tert-butylbenzene-1,2-diol;N-[1-(3,4-dihydroxyphenyl)-5-[(3-hydroxy-4-methylphenyl)methyl]-7,7-dimethyl-3,6-dioxooctan-2-yl]-2-[(3,4-dihydroxyphenyl)methyl]-4,4-dimethylpentanamide;ethane;methanol;toluene is sourced from PubChem (CID 161395590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).