2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid

C25H35NO8 — CID 59768021

IUPAC2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C/C(=N\OCC(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H35NO8/c1-4-14(2)25(31)34-21-10-17(26-32-13-22(28)29)9-16-6-5-15(3)20(24(16)21)8-7-19-11-18(27)12-23(30)33-19/h5-6,9,14-15,18-21,24,27H,4,7-8,10-13H2,1-3H3,(H,28,29)/b26-17-/t14-,15-,18+,19+,20-,21-,24?/m0/s1
InChIKeyRTVAVTLQMSKLIK-GGLJLOKSSA-N
MW477.55 g/mol
LogP3.02
Rot. Bonds9

About 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid

2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid (PubChem CID 59768021) has the molecular formula C25H35NO8 and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid
PubChem CID59768021
Molecular FormulaC25H35NO8
Molecular Weight477.55 g/mol
Exact Mass477.24
IUPAC Name2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid
SMILESCC[C@H](C)C(=O)O[C@H]1C/C(=N\OCC(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H35NO8/c1-4-14(2)25(31)34-21-10-17(26-32-13-22(28)29)9-16-6-5-15(3)20(24(16)21)8-7-19-11-18(27)12-23(30)33-19/h5-6,9,14-15,18-21,24,27H,4,7-8,10-13H2,1-3H3,(H,28,29)/b26-17-/t14-,15-,18+,19+,20-,21-,24?/m0/s1
InChIKeyRTVAVTLQMSKLIK-GGLJLOKSSA-N
XLogP3.02
TPSA131.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid (CID 59768021) is 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid is CC[C@H](C)C(=O)O[C@H]1C/C(=N\OCC(=O)O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid?
The InChIKey is RTVAVTLQMSKLIK-GGLJLOKSSA-N. The full InChI is InChI=1S/C25H35NO8/c1-4-14(2)25(31)34-21-10-17(26-32-13-22(28)29)9-16-6-5-15(3)20(24(16)21)8-7-19-11-18(27)12-23(30)33-19/h5-6,9,14-15,18-21,24,27H,4,7-8,10-13H2,1-3H3,(H,28,29)/b26-17-/t14-,15-,18+,19+,20-,21-,24?/m0/s1.
What are the key properties of 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid?
2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid has a molecular weight of 477.55 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(4S,5S,6S)-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-4-[(2S)-2-methylbutanoyl]oxy-4,4a,5,6-tetrahydro-3H-naphthalen-2-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 59768021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).