2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

C27H36N2O4 — CID 135372844

IUPAC2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H25NO.C9H11NO3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1-4,8,11H,5,10H2,(H,12,13)/t15-,17+,18+;/m1./s1
InChIKeyGNQAEASYIITDOZ-URVXVIKDSA-N
MW452.60 g/mol
LogP3.73
Rot. Bonds4

About 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (PubChem CID 135372844) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.

Molecular Properties

Compound Name2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
PubChem CID135372844
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
SMILESCOc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H25NO.C9H11NO3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1-4,8,11H,5,10H2,(H,12,13)/t15-,17+,18+;/m1./s1
InChIKeyGNQAEASYIITDOZ-URVXVIKDSA-N
XLogP3.73
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene with MolForge

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Related Compounds

(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 70290067
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
(2R,3R)-2,3-dihydroxybutanedioic acid;(1R,9R,10R)-17-[2-(4-methoxyphenyl)ethyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5486123
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 5390113
2-[(1R,9R,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71283379
[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate
CID 161072913
(1R,9R,10R)-17-(dideuteriomethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 118053335
2-(3-benzoylphenyl)propanoic acid;(1R,9R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 67578188
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The IUPAC name of 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene (CID 135372844) is 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene.
What is the SMILES notation for 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The canonical SMILES for 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3.NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
The InChIKey is GNQAEASYIITDOZ-URVXVIKDSA-N. The full InChI is InChI=1S/C18H25NO.C9H11NO3/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18;10-8(9(12)13)5-6-1-3-7(11)4-2-6/h6-7,12,15,17H,3-5,8-11H2,1-2H3;1-4,8,11H,5,10H2,(H,12,13)/t15-,17+,18+;/m1./s1.
What are the key properties of 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene?
2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene has a molecular weight of 452.60 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-hydroxyphenyl)propanoic acid;(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene is sourced from PubChem (CID 135372844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).