(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

C24H33NO7S — CID 177396289

IUPAC(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
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](CS(=O)(=O)O)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C24H33NO7S/c1-14-6-5-7-21-23(14,3)9-8-15(2)24(21,4)12-16-10-20(27)17(11-19(16)26)25-18(22(28)29)13-33(30,31)32/h6,10-11,15,18,21,25H,5,7-9,12-13H2,1-4H3,(H,28,29)(H,30,31,32)/t15-,18+,21+,23+,24+/m0/s1
InChIKeyRQHRGEBYTVQSIE-BAISACOHSA-N
MW479.60 g/mol
LogP3.07
Rot. Bonds7

About (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

(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 (PubChem CID 177396289) has the molecular formula C24H33NO7S and a molecular weight of 479.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177396289
Molecular FormulaC24H33NO7S
Molecular Weight479.60 g/mol
Exact Mass479.20
IUPAC Name(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
SMILESCC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](CS(=O)(=O)O)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C24H33NO7S/c1-14-6-5-7-21-23(14,3)9-8-15(2)24(21,4)12-16-10-20(27)17(11-19(16)26)25-18(22(28)29)13-33(30,31)32/h6,10-11,15,18,21,25H,5,7-9,12-13H2,1-4H3,(H,28,29)(H,30,31,32)/t15-,18+,21+,23+,24+/m0/s1
InChIKeyRQHRGEBYTVQSIE-BAISACOHSA-N
XLogP3.07
TPSA137.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@H]2[C@](C)(CC3=CC(=O)C(N[C@H](CS(=O)(=O)O)C(=O)O)=CC3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is RQHRGEBYTVQSIE-BAISACOHSA-N. The full InChI is InChI=1S/C24H33NO7S/c1-14-6-5-7-21-23(14,3)9-8-15(2)24(21,4)12-16-10-20(27)17(11-19(16)26)25-18(22(28)29)13-33(30,31)32/h6,10-11,15,18,21,25H,5,7-9,12-13H2,1-4H3,(H,28,29)(H,30,31,32)/t15-,18+,21+,23+,24+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177396289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).