3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid

C24H31NO5 — CID 175353152

IUPAC3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid
SMILESC=C1CCCC2=C1[C@H](C)C[C@H](C)[C@@]2(C)CC1=C(O)C(NCCC(=O)O)=CC(=O)C1=O
InChIInChI=1S/C24H31NO5/c1-13-6-5-7-17-21(13)14(2)10-15(3)24(17,4)12-16-22(29)18(11-19(26)23(16)30)25-9-8-20(27)28/h11,14-15,25,29H,1,5-10,12H2,2-4H3,(H,27,28)/t14-,15+,24-/m1/s1
InChIKeyIUPANZQMKHJRPI-JPMUSVJPSA-N
MW413.51 g/mol
LogP4.01
Rot. Bonds6

About 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid

3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid (PubChem CID 175353152) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid
PubChem CID175353152
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid
SMILESC=C1CCCC2=C1[C@H](C)C[C@H](C)[C@@]2(C)CC1=C(O)C(NCCC(=O)O)=CC(=O)C1=O
InChIInChI=1S/C24H31NO5/c1-13-6-5-7-17-21(13)14(2)10-15(3)24(17,4)12-16-22(29)18(11-19(26)23(16)30)25-9-8-20(27)28/h11,14-15,25,29H,1,5-10,12H2,2-4H3,(H,27,28)/t14-,15+,24-/m1/s1
InChIKeyIUPANZQMKHJRPI-JPMUSVJPSA-N
XLogP4.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid?
The IUPAC name of 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid (CID 175353152) is 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid?
The canonical SMILES for 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid is C=C1CCCC2=C1[C@H](C)C[C@H](C)[C@@]2(C)CC1=C(O)C(NCCC(=O)O)=CC(=O)C1=O.
What is the InChIKey of 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid?
The InChIKey is IUPANZQMKHJRPI-JPMUSVJPSA-N. The full InChI is InChI=1S/C24H31NO5/c1-13-6-5-7-17-21(13)14(2)10-15(3)24(17,4)12-16-22(29)18(11-19(26)23(16)30)25-9-8-20(27)28/h11,14-15,25,29H,1,5-10,12H2,2-4H3,(H,27,28)/t14-,15+,24-/m1/s1.
What are the key properties of 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid?
3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid has a molecular weight of 413.51 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-hydroxy-3,4-dioxo-5-[[(1R,2S,4R)-1,2,4-trimethyl-5-methylidene-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methyl]cyclohexa-1,5-dien-1-yl]amino]propanoic acid is sourced from PubChem (CID 175353152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).