(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

C24H33NO4 — CID 177390637

IUPAC(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
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](C)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
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)/t15-,16+,21+,23+,24+/m0/s1
InChIKeyIVKXCFKRBRWRDF-WUECALEHSA-N
MW399.53 g/mol
LogP4.20
Rot. Bonds5

About (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

(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 (PubChem CID 177390637) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177390637
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(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
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](C)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
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)/t15-,16+,21+,23+,24+/m0/s1
InChIKeyIVKXCFKRBRWRDF-WUECALEHSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](C)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IVKXCFKRBRWRDF-WUECALEHSA-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)/t15-,16+,21+,23+,24+/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 177390637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).