2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid

C24H33NO4 — CID 14658771

IUPAC2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
SMILESCC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(NC(C)C(=O)O)=CC1=O
InChIInChI=1S/C24H33NO4/c1-14-7-6-8-21-23(14,4)10-9-15(2)24(21,5)13-17-11-20(27)18(12-19(17)26)25-16(3)22(28)29/h7,11-12,15-16,21,25H,6,8-10,13H2,1-5H3,(H,28,29)
InChIKeyIVKXCFKRBRWRDF-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.20
Rot. Bonds5

About 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid

2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid (PubChem CID 14658771) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
PubChem CID14658771
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
SMILESCC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(NC(C)C(=O)O)=CC1=O
InChIInChI=1S/C24H33NO4/c1-14-7-6-8-21-23(14,4)10-9-15(2)24(21,5)13-17-11-20(27)18(12-19(17)26)25-16(3)22(28)29/h7,11-12,15-16,21,25H,6,8-10,13H2,1-5H3,(H,28,29)
InChIKeyIVKXCFKRBRWRDF-UHFFFAOYSA-N
XLogP4.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid
CID 177390637
(2S)-2-[[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]-3-sulfopropanoic acid
CID 177396289
(2S,3S)-2-[[5-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-6-hydroxy-3,4-dioxocyclohexa-1,5-dien-1-yl]amino]-3-hydroxybutanoic acid
CID 162881201
2-[[(1R,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]cyclohexa-2,5-diene-1,4-dione
CID 6917928
3-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 75113934
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(3-methylbutylamino)cyclohexa-3,5-diene-1,2-dione
CID 45380087
3-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-4-hydroxy-5-(pentylamino)cyclohexa-3,5-diene-1,2-dione
CID 163114910
2-[[5-[[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-methylamino]ethanesulfonic acid
CID 163109679
2-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 74052033
2-[4-[[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-2,5-dihydroxyphenyl]sulfanylacetic acid
CID 25256852
(E)-5-[(1R,2S,4aS,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 102357097
3-[2-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)ethyl]-2-hydroxy-2H-furan-5-one
CID 14487070

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid?
The IUPAC name of 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid (CID 14658771) is 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid is CC1=CCCC2C1(C)CCC(C)C2(C)CC1=CC(=O)C(NC(C)C(=O)O)=CC1=O.
What is the InChIKey of 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid?
The InChIKey is IVKXCFKRBRWRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-14-7-6-8-21-23(14,4)10-9-15(2)24(21,5)13-17-11-20(27)18(12-19(17)26)25-16(3)22(28)29/h7,11-12,15-16,21,25H,6,8-10,13H2,1-5H3,(H,28,29).
What are the key properties of 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid?
2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid has a molecular weight of 399.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)methyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoic acid is sourced from PubChem (CID 14658771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).